(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide

C21H24N2O2S2 — CID 31982484

IUPAC(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)N3CSC[C@@H]3C(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C21H24N2O2S2/c1-14-7-8-18-16(9-14)10-19(27-18)21(25)23-13-26-12-17(23)20(24)22-11-15-5-3-2-4-6-15/h2-6,10,14,17H,7-9,11-13H2,1H3,(H,22,24)/t14-,17+/m0/s1
InChIKeyAPFDDFAEXOCXRN-WMLDXEAASA-N
MW400.57 g/mol
LogP3.70
Rot. Bonds4

About (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide

(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 31982484) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide
PubChem CID31982484
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESC[C@H]1CCc2sc(C(=O)N3CSC[C@@H]3C(=O)NCc3ccccc3)cc2C1
InChIInChI=1S/C21H24N2O2S2/c1-14-7-8-18-16(9-14)10-19(27-18)21(25)23-13-26-12-17(23)20(24)22-11-15-5-3-2-4-6-15/h2-6,10,14,17H,7-9,11-13H2,1H3,(H,22,24)/t14-,17+/m0/s1
InChIKeyAPFDDFAEXOCXRN-WMLDXEAASA-N
XLogP3.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-N-benzyl-3-(5-methyl-4-nitrothiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 31993614
(4S)-N-benzyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxamide
CID 809777
4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylic acid
CID 78979910
3-benzoyl-N-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 55893789
methyl 2-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112772688
(4R)-3-benzoyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 55938539
[4-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 2562324
(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 43092211
N-benzyl-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 42749079
(4R)-3-benzoyl-N-[(4-phenylmethoxyphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 55938881
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271

Frequently Asked Questions

What is the IUPAC name of (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide (CID 31982484) is (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide is C[C@H]1CCc2sc(C(=O)N3CSC[C@@H]3C(=O)NCc3ccccc3)cc2C1.
What is the InChIKey of (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is APFDDFAEXOCXRN-WMLDXEAASA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14-7-8-18-16(9-14)10-19(27-18)21(25)23-13-26-12-17(23)20(24)22-11-15-5-3-2-4-6-15/h2-6,10,14,17H,7-9,11-13H2,1H3,(H,22,24)/t14-,17+/m0/s1.
What are the key properties of (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide?
(4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-benzyl-3-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 31982484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).