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

C24H28N4O4S — CID 40780883

IUPAC1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-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(Nc4cccc5ccccc45)S[C@@H]32)CC1
InChIInChI=1S/C24H28N4O4S/c25-22(31)14-8-10-28(11-9-14)23(32)16-12-18(29)20(30)19-21(16)33-24(27-19)26-17-7-3-5-13-4-1-2-6-15(13)17/h1-7,14,16,18-21,29-30H,8-12H2,(H2,25,31)(H,26,27)/t16-,18+,19-,20-,21+/m0/s1
InChIKeyJPRVWKLXOIJEFN-DARKYYSBSA-N
MW468.58 g/mol
LogP1.56
Rot. Bonds3

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

1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (PubChem CID 40780883) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
PubChem CID40780883
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-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(Nc4cccc5ccccc45)S[C@@H]32)CC1
InChIInChI=1S/C24H28N4O4S/c25-22(31)14-8-10-28(11-9-14)23(32)16-12-18(29)20(30)19-21(16)33-24(27-19)26-17-7-3-5-13-4-1-2-6-15(13)17/h1-7,14,16,18-21,29-30H,8-12H2,(H2,25,31)(H,26,27)/t16-,18+,19-,20-,21+/m0/s1
InChIKeyJPRVWKLXOIJEFN-DARKYYSBSA-N
XLogP1.56
TPSA128.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 25390585
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 26744714
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780764
[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
CID 40780864
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780767
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780782
1-[(3aS,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 40780880
(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941234
(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 25390539
(3aS,4R,5R,7R,7aR)-N-cyclopentyl-4,5-dihydroxy-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 26744711
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991443
1-[(3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 40780889

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide (CID 40780883) is 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-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(Nc4cccc5ccccc45)S[C@@H]32)CC1.
What is the InChIKey of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
The InChIKey is JPRVWKLXOIJEFN-DARKYYSBSA-N. The full InChI is InChI=1S/C24H28N4O4S/c25-22(31)14-8-10-28(11-9-14)23(32)16-12-18(29)20(30)19-21(16)33-24(27-19)26-17-7-3-5-13-4-1-2-6-15(13)17/h1-7,14,16,18-21,29-30H,8-12H2,(H2,25,31)(H,26,27)/t16-,18+,19-,20-,21+/m0/s1.
What are the key properties of 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide?
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 1.56, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 40780883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).