(2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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

C52H78N6O5S2 — CID 158015010

IUPAC(2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NCC[C@H](O)CO)CC4)n3)ccc21.NCC[C@H](O)CO
InChIInChI=1S/C26H39N3O2S.C22H28N2OS.C4H11NO2/c1-25(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;1-21(2)9-10-22(3,4)18-13-15(5-6-17(18)21)19-14-26-20(23-19)24-11-7-16(25)8-12-24;5-2-1-4(7)3-6/h5-6,15,17,19-20,27,30-31H,7-14,16H2,1-4H3;5-6,13-14H,7-12H2,1-4H3;4,6-7H,1-3,5H2/t20-;;4-/m0.0/s1
InChIKeyFFIQROWSQKCLJN-PMYOEUDKSA-N
MW931.37 g/mol
LogP8.48
Rot. Bonds12

About (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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

(2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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 (PubChem CID 158015010) has the molecular formula C52H78N6O5S2 and a molecular weight of 931.37 g/mol. Its IUPAC name is (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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.

Molecular Properties

Compound Name(2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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
PubChem CID158015010
Molecular FormulaC52H78N6O5S2
Molecular Weight931.37 g/mol
Exact Mass930.55
IUPAC Name(2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NCC[C@H](O)CO)CC4)n3)ccc21.NCC[C@H](O)CO
InChIInChI=1S/C26H39N3O2S.C22H28N2OS.C4H11NO2/c1-25(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;1-21(2)9-10-22(3,4)18-13-15(5-6-17(18)21)19-14-26-20(23-19)24-11-7-16(25)8-12-24;5-2-1-4(7)3-6/h5-6,15,17,19-20,27,30-31H,7-14,16H2,1-4H3;5-6,13-14H,7-12H2,1-4H3;4,6-7H,1-3,5H2/t20-;;4-/m0.0/s1
InChIKeyFFIQROWSQKCLJN-PMYOEUDKSA-N
XLogP8.48
TPSA168.30 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500931.37
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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?
The IUPAC name of (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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 (CID 158015010) is (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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.
What is the SMILES notation for (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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?
The canonical SMILES for (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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 is CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(=O)CC4)n3)ccc21.CC1(C)CCC(C)(C)c2cc(-c3csc(N4CCC(NCC[C@H](O)CO)CC4)n3)ccc21.NCC[C@H](O)CO.
What is the InChIKey of (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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?
The InChIKey is FFIQROWSQKCLJN-PMYOEUDKSA-N. The full InChI is InChI=1S/C26H39N3O2S.C22H28N2OS.C4H11NO2/c1-25(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;1-21(2)9-10-22(3,4)18-13-15(5-6-17(18)21)19-14-26-20(23-19)24-11-7-16(25)8-12-24;5-2-1-4(7)3-6/h5-6,15,17,19-20,27,30-31H,7-14,16H2,1-4H3;5-6,13-14H,7-12H2,1-4H3;4,6-7H,1-3,5H2/t20-;;4-/m0.0/s1.
What are the key properties of (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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?
(2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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 has a molecular weight of 931.37 g/mol, XLogP of 8.48, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-aminobutane-1,2-diol;1-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-4-one;(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 is sourced from PubChem (CID 158015010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).