(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

C29H41N3O3S2 — CID 23757053

IUPAC(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@H](C(=O)NCCN1CCOCC1)C1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C29H41N3O3S2/c1-19(28(34)30-11-12-32-13-15-35-16-14-32)22-9-10-29(3)17-23-26(20(2)25(29)27(22)33)31-24(37-23)18-36-21-7-5-4-6-8-21/h4-8,19-20,22,25,27,33H,9-18H2,1-3H3,(H,30,34)/t19-,20-,22?,25+,27-,29-/m0/s1
InChIKeyDXXLDFGKLGFPBE-RONMTRLOSA-N
MW543.80 g/mol
LogP4.57
Rot. Bonds8

About (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 23757053) has the molecular formula C29H41N3O3S2 and a molecular weight of 543.80 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID23757053
Molecular FormulaC29H41N3O3S2
Molecular Weight543.80 g/mol
Exact Mass543.26
IUPAC Name(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESC[C@H](C(=O)NCCN1CCOCC1)C1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C29H41N3O3S2/c1-19(28(34)30-11-12-32-13-15-35-16-14-32)22-9-10-29(3)17-23-26(20(2)25(29)27(22)33)31-24(37-23)18-36-21-7-5-4-6-8-21/h4-8,19-20,22,25,27,33H,9-18H2,1-3H3,(H,30,34)/t19-,20-,22?,25+,27-,29-/m0/s1
InChIKeyDXXLDFGKLGFPBE-RONMTRLOSA-N
XLogP4.57
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.80
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide 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 (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 23757053) is (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is C[C@H](C(=O)NCCN1CCOCC1)C1CC[C@@]2(C)Cc3sc(CSc4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is DXXLDFGKLGFPBE-RONMTRLOSA-N. The full InChI is InChI=1S/C29H41N3O3S2/c1-19(28(34)30-11-12-32-13-15-35-16-14-32)22-9-10-29(3)17-23-26(20(2)25(29)27(22)33)31-24(37-23)18-36-21-7-5-4-6-8-21/h4-8,19-20,22,25,27,33H,9-18H2,1-3H3,(H,30,34)/t19-,20-,22?,25+,27-,29-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?
(2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 543.80 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,8aS)-5-hydroxy-4,8a-dimethyl-2-(phenylsulfanylmethyl)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 23757053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).