(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C24H24N4O3S — CID 11940078

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C24H24N4O3S/c29-19-11-17(23(31)26-13-14-5-4-10-25-12-14)22-20(21(19)30)28-24(32-22)27-18-9-3-7-15-6-1-2-8-16(15)18/h1-10,12,17,19-22,29-30H,11,13H2,(H,26,31)(H,27,28)/t17-,19+,20-,21-,22+/m0/s1
InChIKeyMVPYMTXFTKPAPB-WFMNFSIZSA-N
MW448.55 g/mol
LogP2.54
Rot. Bonds4

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 11940078) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID11940078
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21
InChIInChI=1S/C24H24N4O3S/c29-19-11-17(23(31)26-13-14-5-4-10-25-12-14)22-20(21(19)30)28-24(32-22)27-18-9-3-7-15-6-1-2-8-16(15)18/h1-10,12,17,19-22,29-30H,11,13H2,(H,26,31)(H,27,28)/t17-,19+,20-,21-,22+/m0/s1
InChIKeyMVPYMTXFTKPAPB-WFMNFSIZSA-N
XLogP2.54
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780802
(3aS,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 40780806
(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-4,5-dihydroxy-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11939776
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40721803
(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780808
(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780809
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780815
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780828
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
2-(4-chloroanilino)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 49829219
4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147426
4,5-Dihydroxy-2-(2-methylpropylimino)-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74714166

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 11940078) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(NCc1cccnc1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc34)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is MVPYMTXFTKPAPB-WFMNFSIZSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-19-11-17(23(31)26-13-14-5-4-10-25-12-14)22-20(21(19)30)28-24(32-22)27-18-9-3-7-15-6-1-2-8-16(15)18/h1-10,12,17,19-22,29-30H,11,13H2,(H,26,31)(H,27,28)/t17-,19+,20-,21-,22+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 448.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 11940078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).