(3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide

C26H36N4O2S — CID 58246490

IUPAC(3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)[C@@H](N)CC(N)=O)CC4)n3)ccc21
InChIInChI=1S/C26H36N4O2S/c1-25(2)9-10-26(3,4)19-13-17(5-6-18(19)25)21-15-33-23(29-21)16-7-11-30(12-8-16)24(32)20(27)14-22(28)31/h5-6,13,15-16,20H,7-12,14,27H2,1-4H3,(H2,28,31)/t20-/m0/s1
InChIKeyAEJJDGAMTFLWFB-FQEVSTJZSA-N
MW468.67 g/mol
LogP4.07
Rot. Bonds5

About (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide

(3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide (PubChem CID 58246490) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide
PubChem CID58246490
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name(3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)[C@@H](N)CC(N)=O)CC4)n3)ccc21
InChIInChI=1S/C26H36N4O2S/c1-25(2)9-10-26(3,4)19-13-17(5-6-18(19)25)21-15-33-23(29-21)16-7-11-30(12-8-16)24(32)20(27)14-22(28)31/h5-6,13,15-16,20H,7-12,14,27H2,1-4H3,(H2,28,31)/t20-/m0/s1
InChIKeyAEJJDGAMTFLWFB-FQEVSTJZSA-N
XLogP4.07
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide?
The IUPAC name of (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide (CID 58246490) is (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide?
The canonical SMILES for (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide is CC1(C)CCC(C)(C)c2cc(-c3csc(C4CCN(C(=O)[C@@H](N)CC(N)=O)CC4)n3)ccc21.
What is the InChIKey of (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide?
The InChIKey is AEJJDGAMTFLWFB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-25(2)9-10-26(3,4)19-13-17(5-6-18(19)25)21-15-33-23(29-21)16-7-11-30(12-8-16)24(32)20(27)14-22(28)31/h5-6,13,15-16,20H,7-12,14,27H2,1-4H3,(H2,28,31)/t20-/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide?
(3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide has a molecular weight of 468.67 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-[4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]piperidin-1-yl]butanamide is sourced from PubChem (CID 58246490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).