(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C19H22F3N3O4S — CID 40780762

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-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(OC(F)(F)F)cc3)S[C@@H]21
InChIInChI=1S/C19H22F3N3O4S/c1-3-8-25(2)17(28)12-9-13(26)15(27)14-16(12)30-18(24-14)23-10-4-6-11(7-5-10)29-19(20,21)22/h3-7,12-16,26-27H,1,8-9H2,2H3,(H,23,24)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyMWZVNGPWRNZCQQ-XFIYOXNOSA-N
MW445.46 g/mol
LogP2.22
Rot. Bonds5

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780762) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780762
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-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(OC(F)(F)F)cc3)S[C@@H]21
InChIInChI=1S/C19H22F3N3O4S/c1-3-8-25(2)17(28)12-9-13(26)15(27)14-16(12)30-18(24-14)23-10-4-6-11(7-5-10)29-19(20,21)22/h3-7,12-16,26-27H,1,8-9H2,2H3,(H,23,24)/t12-,13+,14-,15-,16+/m0/s1
InChIKeyMWZVNGPWRNZCQQ-XFIYOXNOSA-N
XLogP2.22
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,4R,5R,7R,7aR)-3-[(4-fluorophenyl)methyl]-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941173
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-methylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11940074
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941239
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-3-[(4-methoxyphenyl)methyl]-2-phenylimino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941244
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3-(thiophen-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941245
(3aS,4R,5R,7R,7aR)-3-(cyclohexylmethyl)-4,5-dihydroxy-2-(4-methoxyphenyl)imino-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11941289
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-N-cyclopentyl-4,5-dihydroxy-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 26744713
(3aS,4R,5R,7R,7aR)-2-(1,3-benzodioxol-5-ylamino)-4,5-dihydroxy-N-(2-piperidin-1-ylethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991454
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-(2-methoxyethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780691
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methoxyanilino)-N-[(2-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780727
(3aS,4R,5R,7R,7aR)-N-benzyl-2-(3,5-dimethoxyanilino)-4,5-dihydroxy-N-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780788
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-methoxyethyl)-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780682

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780762) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-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(OC(F)(F)F)cc3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is MWZVNGPWRNZCQQ-XFIYOXNOSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-3-8-25(2)17(28)12-9-13(26)15(27)14-16(12)30-18(24-14)23-10-4-6-11(7-5-10)29-19(20,21)22/h3-7,12-16,26-27H,1,8-9H2,2H3,(H,23,24)/t12-,13+,14-,15-,16+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).