3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

C18H18ClN5OS — CID 132771405

IUPAC3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(C2CCCN2Cc2cn[nH]c2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN5OS/c19-14-4-1-3-13(7-14)17(25)23-18-22-15(11-26-18)16-5-2-6-24(16)10-12-8-20-21-9-12/h1,3-4,7-9,11,16H,2,5-6,10H2,(H,20,21)(H,22,23,25)
InChIKeyYKSRIVWROIVKMM-UHFFFAOYSA-N
MW387.90 g/mol
LogP4.11
Rot. Bonds5

About 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide

3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 132771405) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID132771405
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(C2CCCN2Cc2cn[nH]c2)cs1)c1cccc(Cl)c1
InChIInChI=1S/C18H18ClN5OS/c19-14-4-1-3-13(7-14)17(25)23-18-22-15(11-26-18)16-5-2-6-24(16)10-12-8-20-21-9-12/h1,3-4,7-9,11,16H,2,5-6,10H2,(H,20,21)(H,22,23,25)
InChIKeyYKSRIVWROIVKMM-UHFFFAOYSA-N
XLogP4.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[4-[1-[(5-chloro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
CID 132772385
3-chloro-N-[4-[1-[(3-methyl-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
CID 132766364
4-bromo-N-[4-[1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
CID 132767500
3-chloro-N-[4-[2-[(3-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 4684808
4-tert-butyl-N-[4-[1-(pyridin-2-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
CID 132772107
4-tert-butyl-N-[4-[1-[(5-fluoro-2-pyridinyl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
CID 132772500
4-bromo-N-[4-[1-[(1-methylpyrazol-3-yl)methyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide
CID 132779348
3-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 43429419
N-[4-[1-(1,3-thiazol-5-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]acetamide
CID 155986787
3-chloro-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 4115065
2-[(3-chlorobenzoyl)amino]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 46113565
5-[(2S)-1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95826977

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide (CID 132771405) is 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(C2CCCN2Cc2cn[nH]c2)cs1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is YKSRIVWROIVKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c19-14-4-1-3-13(7-14)17(25)23-18-22-15(11-26-18)16-5-2-6-24(16)10-12-8-20-21-9-12/h1,3-4,7-9,11,16H,2,5-6,10H2,(H,20,21)(H,22,23,25).
What are the key properties of 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide?
3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 387.90 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[1-(1H-pyrazol-4-ylmethyl)pyrrolidin-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 132771405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).