(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

C22H26N4O3S — CID 40780815

IUPAC(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
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]3S2)c1
InChIInChI=1S/C22H26N4O3S/c1-12-6-13(2)8-15(7-12)25-22-26-18-19(28)17(27)9-16(20(18)30-22)21(29)24-11-14-4-3-5-23-10-14/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,26)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyCTXYIXGBPDQPIA-LJDSDSDDSA-N
MW426.54 g/mol
LogP2.01
Rot. Bonds4

About (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

(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 (PubChem CID 40780815) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40780815
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(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
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]3S2)c1
InChIInChI=1S/C22H26N4O3S/c1-12-6-13(2)8-15(7-12)25-22-26-18-19(28)17(27)9-16(20(18)30-22)21(29)24-11-14-4-3-5-23-10-14/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,26)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyCTXYIXGBPDQPIA-LJDSDSDDSA-N
XLogP2.01
TPSA106.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780676
(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
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
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780818
4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736894
(3aR,4R,5R,7S,7aR)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163163291
(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
(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)-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone
CID 11940090
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991435
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCc4cccnc4)[C@H]3S2)c1.
What is the InChIKey of (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?
The InChIKey is CTXYIXGBPDQPIA-LJDSDSDDSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-12-6-13(2)8-15(7-12)25-22-26-18-19(28)17(27)9-16(20(18)30-22)21(29)24-11-14-4-3-5-23-10-14/h3-8,10,16-20,27-28H,9,11H2,1-2H3,(H,24,29)(H,25,26)/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.54 g/mol, XLogP of 2.01, 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)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).