1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

C20H25ClN4O4S — CID 163176713

IUPAC1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(Cl)cc4)S[C@@H]32)CC1
InChIInChI=1S/C20H25ClN4O4S/c21-11-1-3-12(4-2-11)23-20-24-15-16(27)14(26)9-13(17(15)30-20)19(29)25-7-5-10(6-8-25)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,24)/t13-,14+,15+,16-,17+/m0/s1
InChIKeyXNWBNFGWLGZWKD-JZAWBGDQSA-N
MW452.96 g/mol
LogP1.06
Rot. Bonds3

About 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide

1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (PubChem CID 163176713) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
PubChem CID163176713
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC Name1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(Cl)cc4)S[C@@H]32)CC1
InChIInChI=1S/C20H25ClN4O4S/c21-11-1-3-12(4-2-11)23-20-24-15-16(27)14(26)9-13(17(15)30-20)19(29)25-7-5-10(6-8-25)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,24)/t13-,14+,15+,16-,17+/m0/s1
InChIKeyXNWBNFGWLGZWKD-JZAWBGDQSA-N
XLogP1.06
TPSA128.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 162984253
(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163146114
1-[2-(3,5-dimethoxyanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 74736961
[4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
CID 74736932
[2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
CID 73149647
(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
(3aR,4R,5R,7R,7aR)-N-cyclopropyl-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 162813755
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163834
1-[5-(4-chlorophenyl)pyrazolidine-3-carbonyl]piperidine-4-carboxamide
CID 74601974
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 6497629
(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-phenyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163010803
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-2-(4-methoxyanilino)-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780780

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (CID 163176713) is 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)[C@H]2C[C@@H](O)[C@H](O)[C@H]3N=C(Nc4ccc(Cl)cc4)S[C@@H]32)CC1.
What is the InChIKey of 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is XNWBNFGWLGZWKD-JZAWBGDQSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c21-11-1-3-12(4-2-11)23-20-24-15-16(27)14(26)9-13(17(15)30-20)19(29)25-7-5-10(6-8-25)18(22)28/h1-4,10,13-17,26-27H,5-9H2,(H2,22,28)(H,23,24)/t13-,14+,15+,16-,17+/m0/s1.
What are the key properties of 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 163176713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).