(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C21H29N3O3S — CID 162810872

IUPAC(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(C(C)C)cc3)S[C@@H]21
InChIInChI=1S/C21H29N3O3S/c1-5-10-24(4)20(27)15-11-16(25)18(26)17-19(15)28-21(23-17)22-14-8-6-13(7-9-14)12(2)3/h5-9,12,15-19,25-26H,1,10-11H2,2-4H3,(H,22,23)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyVKAWPKLONMOCKF-BRIYLRKRSA-N
MW403.55 g/mol
LogP2.45
Rot. Bonds5

About (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 162810872) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID162810872
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Name(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC=CCN(C)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(C(C)C)cc3)S[C@@H]21
InChIInChI=1S/C21H29N3O3S/c1-5-10-24(4)20(27)15-11-16(25)18(26)17-19(15)28-21(23-17)22-14-8-6-13(7-9-14)12(2)3/h5-9,12,15-19,25-26H,1,10-11H2,2-4H3,(H,22,23)/t15-,16+,17+,18-,19+/m0/s1
InChIKeyVKAWPKLONMOCKF-BRIYLRKRSA-N
XLogP2.45
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Related Compounds

2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-methyl-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 74736835
6,7-dihydroxy-N-methyl-3-(4-propan-2-ylphenyl)-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736836
2-anilino-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 73147391
2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(1,3-thiazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163138958
(3aR,4R,5R,7S,7aR)-N-benzyl-2-(4-chloroanilino)-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 163133317
5-methyl-N-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 4658496
2-amino-N-methyl-N-[(4-propan-2-ylphenyl)methyl]cyclopropane-1-carboxamide
CID 114997651
3-(4-chlorophenyl)-6,7-dihydroxy-N-methyl-N-prop-2-enyl-2-sulfanylidene-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-4-carboxamide
CID 74736829
4-(2-methylpropyl)-N-(4-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 61245797
4-methyl-N-(4-propan-2-ylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 83186701
N-methyl-N-[(4-propan-2-ylphenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 78914551
2-[methyl-(4-propan-2-ylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977341

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 162810872) is (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is C=CCN(C)C(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2N=C(Nc3ccc(C(C)C)cc3)S[C@@H]21.
What is the InChIKey of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is VKAWPKLONMOCKF-BRIYLRKRSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-5-10-24(4)20(27)15-11-16(25)18(26)17-19(15)28-21(23-17)22-14-8-6-13(7-9-14)12(2)3/h5-9,12,15-19,25-26H,1,10-11H2,2-4H3,(H,22,23)/t15-,16+,17+,18-,19+/m0/s1.
What are the key properties of (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-2-(4-propan-2-ylanilino)-N-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 162810872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).