(3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C18H18N4O5S2 — CID 162905979

IUPAC(3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21
InChIInChI=1S/C18H18N4O5S2/c23-10-6-9(16(25)22-17-19-3-4-28-17)15-13(14(10)24)21-18(29-15)20-8-1-2-11-12(5-8)27-7-26-11/h1-5,9-10,13-15,23-24H,6-7H2,(H,20,21)(H,19,22,25)/t9-,10+,13+,14-,15+/m0/s1
InChIKeyAAMPCCBFFSRZFO-MGZPQWHJSA-N
MW434.50 g/mol
LogP1.50
Rot. Bonds3

About (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 162905979) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID162905979
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Name(3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESO=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21
InChIInChI=1S/C18H18N4O5S2/c23-10-6-9(16(25)22-17-19-3-4-28-17)15-13(14(10)24)21-18(29-15)20-8-1-2-11-12(5-8)27-7-26-11/h1-5,9-10,13-15,23-24H,6-7H2,(H,20,21)(H,19,22,25)/t9-,10+,13+,14-,15+/m0/s1
InChIKeyAAMPCCBFFSRZFO-MGZPQWHJSA-N
XLogP1.50
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Related Compounds

N1-(benzo[d][1,3]dioxol-5-yl)-N4-(thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 49677038
(3aR,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 11940071
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940072
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780797
6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 73147419
4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147420
2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736874
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163120862
(3aS,4R,6R,7R,7aR)-6,7-dihydroxy-3-(4-methoxyphenyl)-2-sulfanylidene-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 163140360

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 162905979) is (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is O=C(Nc1nccs1)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc4c(c3)OCO4)S[C@@H]21.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is AAMPCCBFFSRZFO-MGZPQWHJSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c23-10-6-9(16(25)22-17-19-3-4-28-17)15-13(14(10)24)21-18(29-15)20-8-1-2-11-12(5-8)27-7-26-11/h1-5,9-10,13-15,23-24H,6-7H2,(H,20,21)(H,19,22,25)/t9-,10+,13+,14-,15+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 1.50, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 162905979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).