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

C21H25N3O3S2 — CID 40780822

IUPAC(3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-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)NCc4cccs4)[C@H]3S2)c1
InChIInChI=1S/C21H25N3O3S2/c1-11-6-12(2)8-13(7-11)23-21-24-17-18(26)16(25)9-15(19(17)29-21)20(27)22-10-14-4-3-5-28-14/h3-8,15-19,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,24)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyZQLAJBSWZWNKOG-XCDZQEORSA-N
MW431.58 g/mol
LogP2.67
Rot. Bonds4

About (3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-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-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780822) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-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-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780822
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name(3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-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)NCc4cccs4)[C@H]3S2)c1
InChIInChI=1S/C21H25N3O3S2/c1-11-6-12(2)8-13(7-11)23-21-24-17-18(26)16(25)9-15(19(17)29-21)20(27)22-10-14-4-3-5-28-14/h3-8,15-19,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,24)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyZQLAJBSWZWNKOG-XCDZQEORSA-N
XLogP2.67
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-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-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780822) is (3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-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-(thiophen-2-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-(thiophen-2-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)NCc4cccs4)[C@H]3S2)c1.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is ZQLAJBSWZWNKOG-XCDZQEORSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-11-6-12(2)8-13(7-11)23-21-24-17-18(26)16(25)9-15(19(17)29-21)20(27)22-10-14-4-3-5-28-14/h3-8,15-19,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,24)/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(thiophen-2-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-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 2.67, 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-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).