[(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

C21H29N3O3S — CID 11940090

IUPAC[(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
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCCCC4)[C@H]3S2)c1
InChIInChI=1S/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)22-21-23-17-18(26)16(25)11-15(19(17)28-21)20(27)24-6-4-3-5-7-24/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,23)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyROSFAPYCYSAHSJ-XCDZQEORSA-N
MW403.55 g/mol
LogP2.31
Rot. Bonds2

About [(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

[(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 (PubChem CID 11940090) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11940090
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name[(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
SMILESCc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCCCC4)[C@H]3S2)c1
InChIInChI=1S/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)22-21-23-17-18(26)16(25)11-15(19(17)28-21)20(27)24-6-4-3-5-7-24/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,23)/t15-,16+,17-,18-,19+/m0/s1
InChIKeyROSFAPYCYSAHSJ-XCDZQEORSA-N
XLogP2.31
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3aS,4R,5R,7R,7aR)-2-(4-fluoroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 25390585
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 26744714
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780764
[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-morpholin-4-ylmethanone
CID 40780864
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(naphthalen-1-ylamino)-N-prop-2-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780767
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780782
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 40780880
(3aS,4R,5R,7R,7aR)-3-benzyl-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941234
(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941294
(3aS,4R,5R,7R,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 25390539
(3aS,4R,5R,7R,7aR)-N-cyclopentyl-4,5-dihydroxy-2-(4-propan-2-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 26744711
(3aS,4R,5R,7R,7aR)-2-(4-chloroanilino)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991427

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1cc(C)cc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)N4CCCCC4)[C@H]3S2)c1.
What is the InChIKey of [(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?
The InChIKey is ROSFAPYCYSAHSJ-XCDZQEORSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)22-21-23-17-18(26)16(25)11-15(19(17)28-21)20(27)24-6-4-3-5-7-24/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,23)/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-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone?
[(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 has a molecular weight of 403.55 g/mol, XLogP of 2.31, 2 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)-2-(3,5-dimethylanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-7-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11940090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).