N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

C21H27ClN4OS — CID 45184928

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cnc(CN2CCCC2)s1
InChIInChI=1S/C21H27ClN4OS/c22-17-7-5-16(6-8-17)13-26-11-3-4-18(14-26)24-21(27)19-12-23-20(28-19)15-25-9-1-2-10-25/h5-8,12,18H,1-4,9-11,13-15H2,(H,24,27)
InChIKeyBOTYKIGUYAYNIX-UHFFFAOYSA-N
MW418.99 g/mol
LogP3.79
Rot. Bonds6

About N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 45184928) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID45184928
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cnc(CN2CCCC2)s1
InChIInChI=1S/C21H27ClN4OS/c22-17-7-5-16(6-8-17)13-26-11-3-4-18(14-26)24-21(27)19-12-23-20(28-19)15-25-9-1-2-10-25/h5-8,12,18H,1-4,9-11,13-15H2,(H,24,27)
InChIKeyBOTYKIGUYAYNIX-UHFFFAOYSA-N
XLogP3.79
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 56712984
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 55706590
N-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 51636347
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-1H-indole-6-carboxamide
CID 31053727
[1-[[1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]phosphonic acid
CID 170164675
N-[2-(4-methoxyphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 74233096
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2,4-dimethoxybenzamide
CID 25325208
5-[2-(4-chlorophenyl)ethyl]-N-[(3R)-5-oxo-1-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 134190332
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 163326469
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 24791479
N-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-3-(3-methylpyrazol-1-yl)propanamide
CID 42196066

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide (CID 45184928) is N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is O=C(NC1CCCN(Cc2ccc(Cl)cc2)C1)c1cnc(CN2CCCC2)s1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is BOTYKIGUYAYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4OS/c22-17-7-5-16(6-8-17)13-26-11-3-4-18(14-26)24-21(27)19-12-23-20(28-19)15-25-9-1-2-10-25/h5-8,12,18H,1-4,9-11,13-15H2,(H,24,27).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 418.99 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 45184928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).