(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H22ClN3O3S — CID 163133317

IUPAC(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C21H22ClN3O3S/c22-13-6-8-14(9-7-13)24-21-25-17-18(27)16(26)10-15(19(17)29-21)20(28)23-11-12-4-2-1-3-5-12/h1-9,15-19,26-27H,10-11H2,(H,23,28)(H,24,25)/t15-,16-,17-,18+,19-/m1/s1
InChIKeyGZJWLWDIOYDJJU-IEWDOMPSSA-N
MW431.95 g/mol
LogP2.65
Rot. Bonds4

About (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163133317) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163133317
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Name(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21
InChIInChI=1S/C21H22ClN3O3S/c22-13-6-8-14(9-7-13)24-21-25-17-18(27)16(26)10-15(19(17)29-21)20(28)23-11-12-4-2-1-3-5-12/h1-9,15-19,26-27H,10-11H2,(H,23,28)(H,24,25)/t15-,16-,17-,18+,19-/m1/s1
InChIKeyGZJWLWDIOYDJJU-IEWDOMPSSA-N
XLogP2.65
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162884046
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46215955
trans-(1S,2S)-N-[(4-chlorophenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 887980
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
cis-(1R,2S)-N-benzyl-2-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
CID 96564457
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(2S)-N-benzyl-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 90115301
N-benzyl-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 51291733
1-N-(4-chlorophenyl)-2-N-[(4-methylphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135518
2-N-benzyl-1-N-(4-bromophenyl)cyclopropane-1,2-dicarboxamide
CID 109135067
(2S)-N-benzyl-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide;hydrochloride
CID 70189527

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163133317) is (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCc1ccccc1)[C@@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]21.
What is the InChIKey of (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is GZJWLWDIOYDJJU-IEWDOMPSSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c22-13-6-8-14(9-7-13)24-21-25-17-18(27)16(26)10-15(19(17)29-21)20(28)23-11-12-4-2-1-3-5-12/h1-9,15-19,26-27H,10-11H2,(H,23,28)(H,24,25)/t15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163133317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).