(3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol

C80H119N9O5S3 — CID 158430216

IUPAC(3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C[C@@H](N)CCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NCC[C@H](O)CO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(N[C@@H]5CCC[C@@H](O)[C@H]5O)CC4)n3)ccc21
InChIInChI=1S/C28H41N3O2S.C26H39N3O2S.C26H39N3OS/c1-27(2)12-13-28(3,4)21-16-18(8-9-20(21)27)23-17-34-26(30-23)31-14-10-19(11-15-31)29-22-6-5-7-24(32)25(22)33;1-25(2)10-11-26(3,4)22-15-18(5-6-21(22)25)23-17-32-24(28-23)29-13-8-19(9-14-29)27-12-7-20(31)16-30;1-25(2)10-11-26(3,4)22-15-19(5-6-21(22)25)23-17-31-24(28-23)18-7-12-29(13-8-18)16-20(27)9-14-30/h8-9,16-17,19,22,24-25,29,32-33H,5-7,10-15H2,1-4H3;5-6,15,17,19-20,27,30-31H,7-14,16H2,1-4H3;5-6,15,17-18,20,30H,7-14,16,27H2,1-4H3/t22-,24-,25+;2*20-/m100/s1
InChIKeyHBOICDRGEGVKSL-USMIUMOLSA-N
MW1383.09 g/mol
LogP14.50
Rot. Bonds17

About (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol

(3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol (PubChem CID 158430216) has the molecular formula C80H119N9O5S3 and a molecular weight of 1383.09 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol
PubChem CID158430216
Molecular FormulaC80H119N9O5S3
Molecular Weight1383.09 g/mol
Exact Mass1381.85
IUPAC Name(3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C[C@@H](N)CCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NCC[C@H](O)CO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(N[C@@H]5CCC[C@@H](O)[C@H]5O)CC4)n3)ccc21
InChIInChI=1S/C28H41N3O2S.C26H39N3O2S.C26H39N3OS/c1-27(2)12-13-28(3,4)21-16-18(8-9-20(21)27)23-17-34-26(30-23)31-14-10-19(11-15-31)29-22-6-5-7-24(32)25(22)33;1-25(2)10-11-26(3,4)22-15-18(5-6-21(22)25)23-17-32-24(28-23)29-13-8-19(9-14-29)27-12-7-20(31)16-30;1-25(2)10-11-26(3,4)22-15-19(5-6-21(22)25)23-17-31-24(28-23)18-7-12-29(13-8-18)16-20(27)9-14-30/h8-9,16-17,19,22,24-25,29,32-33H,5-7,10-15H2,1-4H3;5-6,15,17,19-20,27,30-31H,7-14,16H2,1-4H3;5-6,15,17-18,20,30H,7-14,16,27H2,1-4H3/t22-,24-,25+;2*20-/m100/s1
InChIKeyHBOICDRGEGVKSL-USMIUMOLSA-N
XLogP14.50
TPSA199.62 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001383.09
LogP ≤ 514.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol (CID 158430216) is (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol is CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C[C@@H](N)CCO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NCC[C@H](O)CO)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(N[C@@H]5CCC[C@@H](O)[C@H]5O)CC4)n3)ccc21.
What is the InChIKey of (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
The InChIKey is HBOICDRGEGVKSL-USMIUMOLSA-N. The full InChI is InChI=1S/C28H41N3O2S.C26H39N3O2S.C26H39N3OS/c1-27(2)12-13-28(3,4)21-16-18(8-9-20(21)27)23-17-34-26(30-23)31-14-10-19(11-15-31)29-22-6-5-7-24(32)25(22)33;1-25(2)10-11-26(3,4)22-15-18(5-6-21(22)25)23-17-32-24(28-23)29-13-8-19(9-14-29)27-12-7-20(31)16-30;1-25(2)10-11-26(3,4)22-15-19(5-6-21(22)25)23-17-31-24(28-23)18-7-12-29(13-8-18)16-20(27)9-14-30/h8-9,16-17,19,22,24-25,29,32-33H,5-7,10-15H2,1-4H3;5-6,15,17,19-20,27,30-31H,7-14,16H2,1-4H3;5-6,15,17-18,20,30H,7-14,16,27H2,1-4H3/t22-,24-,25+;2*20-/m100/s1.
What are the key properties of (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
(3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol has a molecular weight of 1383.09 g/mol, XLogP of 14.50, 17 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butan-1-ol;(2S)-4-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]butane-1,2-diol;(1R,2S,3R)-3-[[1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 158430216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).