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

C22H30N4O4S — CID 40780889

IUPAC1-[(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
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]3S2)c1
InChIInChI=1S/C22H30N4O4S/c1-11-7-12(2)9-14(8-11)24-22-25-17-18(28)16(27)10-15(19(17)31-22)21(30)26-5-3-13(4-6-26)20(23)29/h7-9,13,15-19,27-28H,3-6,10H2,1-2H3,(H2,23,29)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyHGBBOGKQPWGSGN-XCDZQEORSA-N
MW446.57 g/mol
LogP1.02
Rot. Bonds3

About 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

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 (PubChem CID 40780889) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID40780889
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC Name1-[(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
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]3S2)c1
InChIInChI=1S/C22H30N4O4S/c1-11-7-12(2)9-14(8-11)24-22-25-17-18(28)16(27)10-15(19(17)31-22)21(30)26-5-3-13(4-6-26)20(23)29/h7-9,13,15-19,27-28H,3-6,10H2,1-2H3,(H2,23,29)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyHGBBOGKQPWGSGN-XCDZQEORSA-N
XLogP1.02
TPSA128.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCC(C(N)=O)CC4)[C@H]3S2)c1.
What is the InChIKey of 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?
The InChIKey is HGBBOGKQPWGSGN-XCDZQEORSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-11-7-12(2)9-14(8-11)24-22-25-17-18(28)16(27)10-15(19(17)31-22)21(30)26-5-3-13(4-6-26)20(23)29/h7-9,13,15-19,27-28H,3-6,10H2,1-2H3,(H2,23,29)(H,24,25)/t15-,16+,17-,18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 446.57 g/mol, XLogP of 1.02, 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)-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 40780889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).