(3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C21H26ClN5OS — CID 120925855

About (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120925855) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
• PubChem CID: 120925855
• Molecular Formula: C21H26ClN5OS
• Molecular Weight: 431.99 g/mol
• Exact Mass: 431.15
• IUPAC Name: (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
• SMILES: Cc1ccc(Cc2cnc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)s2)cc1C.Cl
• InChI: InChI=1S/C21H25N5OS.ClH/c1-13-4-5-15(6-14(13)2)7-17-9-23-21(28-17)25-20(27)19-11-22-10-18(19)16-8-24-26(3)12-16;/h4-6,8-9,12,18-19,22H,7,10-11H2,1-3H3,(H,23,25,27);1H/t18-,19+;/m1./s1
• InChIKey: CXMXOIMWXPYYQQ-VOMIJIAVSA-N
• XLogP: 3.45
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.99
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

The IUPAC name of (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120925855) is (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

What is the SMILES notation for (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

The canonical SMILES for (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(Cc2cnc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)s2)cc1C.Cl.

What is the InChIKey of (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

The InChIKey is CXMXOIMWXPYYQQ-VOMIJIAVSA-N. The full InChI is InChI=1S/C21H25N5OS.ClH/c1-13-4-5-15(6-14(13)2)7-17-9-23-21(28-17)25-20(27)19-11-22-10-18(19)16-8-24-26(3)12-16;/h4-6,8-9,12,18-19,22H,7,10-11H2,1-3H3,(H,23,25,27);1H/t18-,19+;/m1./s1.

What are the key properties of (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?

(3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 431.99 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-[5-[(3,4-dimethylphenyl)methyl]-1,3-thiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120925855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).