(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

C24H30N4O3S — CID 40721803

IUPAC(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
SMILESCC(C)C/N=C1\S[C@H]2[C@H]([C@@H](O)[C@H](O)C[C@@H]2C(N)=O)N1Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H30N4O3S/c1-14(2)12-27-24-28(20-21(30)19(29)11-17(23(25)31)22(20)32-24)13-15-6-8-16(9-7-15)18-5-3-4-10-26-18/h3-10,14,17,19-22,29-30H,11-13H2,1-2H3,(H2,25,31)/b27-24-/t17-,19+,20-,21-,22+/m0/s1
InChIKeyAKAHAIVSSGVITL-DKXTURMMSA-N
MW454.60 g/mol
LogP2.27
Rot. Bonds6

About (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

(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 (PubChem CID 40721803) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40721803
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC Name(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
SMILESCC(C)C/N=C1\S[C@H]2[C@H]([C@@H](O)[C@H](O)C[C@@H]2C(N)=O)N1Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C24H30N4O3S/c1-14(2)12-27-24-28(20-21(30)19(29)11-17(23(25)31)22(20)32-24)13-15-6-8-16(9-7-15)18-5-3-4-10-26-18/h3-10,14,17,19-22,29-30H,11-13H2,1-2H3,(H2,25,31)/b27-24-/t17-,19+,20-,21-,22+/m0/s1
InChIKeyAKAHAIVSSGVITL-DKXTURMMSA-N
XLogP2.27
TPSA112.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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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)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 44716571
(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)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(pyridin-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40721801
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C/N=C1\S[C@H]2[C@H]([C@@H](O)[C@H](O)C[C@@H]2C(N)=O)N1Cc1ccc(-c2ccccn2)cc1.
What is the InChIKey of (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?
The InChIKey is AKAHAIVSSGVITL-DKXTURMMSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-14(2)12-27-24-28(20-21(30)19(29)11-17(23(25)31)22(20)32-24)13-15-6-8-16(9-7-15)18-5-3-4-10-26-18/h3-10,14,17,19-22,29-30H,11-13H2,1-2H3,(H2,25,31)/b27-24-/t17-,19+,20-,21-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.60 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40721803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).