(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

C22H31N3O3S — CID 26744711

IUPAC(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
SMILESCC(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NC4CCCC4)[C@H]3S2)cc1
InChIInChI=1S/C22H31N3O3S/c1-12(2)13-7-9-15(10-8-13)24-22-25-18-19(27)17(26)11-16(20(18)29-22)21(28)23-14-5-3-4-6-14/h7-10,12,14,16-20,26-27H,3-6,11H2,1-2H3,(H,23,28)(H,24,25)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyDEDNCSPPOBJZFQ-LJDSDSDDSA-N
MW417.58 g/mol
LogP2.86
Rot. Bonds4

About (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

(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 (PubChem CID 26744711) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26744711
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(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
SMILESCC(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NC4CCCC4)[C@H]3S2)cc1
InChIInChI=1S/C22H31N3O3S/c1-12(2)13-7-9-15(10-8-13)24-22-25-18-19(27)17(26)11-16(20(18)29-22)21(28)23-14-5-3-4-6-14/h7-10,12,14,16-20,26-27H,3-6,11H2,1-2H3,(H,23,28)(H,24,25)/t16-,17+,18-,19-,20+/m0/s1
InChIKeyDEDNCSPPOBJZFQ-LJDSDSDDSA-N
XLogP2.86
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccc(NC2=N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NC4CCCC4)[C@H]3S2)cc1.
What is the InChIKey of (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?
The InChIKey is DEDNCSPPOBJZFQ-LJDSDSDDSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-12(2)13-7-9-15(10-8-13)24-22-25-18-19(27)17(26)11-16(20(18)29-22)21(28)23-14-5-3-4-6-14/h7-10,12,14,16-20,26-27H,3-6,11H2,1-2H3,(H,23,28)(H,24,25)/t16-,17+,18-,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.58 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26744711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).