N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C25H27N5O3S — CID 74736766

IUPACN-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CC(O)C(O)C2N=C(Nc3ccc(-n4cccn4)cc3)SC12
InChIInChI=1S/C25H27N5O3S/c1-29(15-16-6-3-2-4-7-16)24(33)19-14-20(31)22(32)21-23(19)34-25(28-21)27-17-8-10-18(11-9-17)30-13-5-12-26-30/h2-13,19-23,31-32H,14-15H2,1H3,(H,27,28)
InChIKeyRZQOTBSRYKSYCM-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.52
Rot. Bonds5

About N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 74736766) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID74736766
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCN(Cc1ccccc1)C(=O)C1CC(O)C(O)C2N=C(Nc3ccc(-n4cccn4)cc3)SC12
InChIInChI=1S/C25H27N5O3S/c1-29(15-16-6-3-2-4-7-16)24(33)19-14-20(31)22(32)21-23(19)34-25(28-21)27-17-8-10-18(11-9-17)30-13-5-12-26-30/h2-13,19-23,31-32H,14-15H2,1H3,(H,27,28)
InChIKeyRZQOTBSRYKSYCM-UHFFFAOYSA-N
XLogP2.52
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-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)-4,5-dihydroxy-N-(2-morpholin-4-ylethyl)-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991448
(3aS,4R,5R,7R,7aR)-N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780676
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-methylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780806
(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)phenyl]imino-4,5-dihydroxy-3-[(4-pyridin-2-ylphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 11939776
(3aS,4R,5R,7R,7aR)-N-[2-(dimethylamino)ethyl]-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 28991435
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-(2-methoxyethyl)-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780697
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-[(2-methoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780734
(3aS,4R,5R,7R,7aR)-2-anilino-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780808
(3aS,4R,5R,7R,7aR)-2-[4-(dimethylamino)anilino]-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780809
(3aS,4R,5R,7R,7aR)-2-(3,5-dimethylanilino)-4,5-dihydroxy-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780815
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-N-(pyridin-3-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
CID 40780828
1-[(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carbonyl]piperidine-4-carboxamide
CID 40780892

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 74736766) is N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is CN(Cc1ccccc1)C(=O)C1CC(O)C(O)C2N=C(Nc3ccc(-n4cccn4)cc3)SC12.
What is the InChIKey of N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is RZQOTBSRYKSYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-29(15-16-6-3-2-4-7-16)24(33)19-14-20(31)22(32)21-23(19)34-25(28-21)27-17-8-10-18(11-9-17)30-13-5-12-26-30/h2-13,19-23,31-32H,14-15H2,1H3,(H,27,28).
What are the key properties of N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,5-dihydroxy-N-methyl-2-(4-pyrazol-1-ylanilino)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 74736766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).