N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

C27H32ClN5O2S — CID 4040671

IUPACN-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NC2CCN(Cc3ccccc3)CC2)cs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H32ClN5O2S/c1-19(2)33(27(35)30-23-10-6-9-21(28)15-23)17-25-31-24(18-36-25)26(34)29-22-11-13-32(14-12-22)16-20-7-4-3-5-8-20/h3-10,15,18-19,22H,11-14,16-17H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyNWLMIXVTZRWLEA-UHFFFAOYSA-N
MW526.11 g/mol
LogP5.63
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide

N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 4040671) has the molecular formula C27H32ClN5O2S and a molecular weight of 526.11 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID4040671
Molecular FormulaC27H32ClN5O2S
Molecular Weight526.11 g/mol
Exact Mass525.20
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)N(Cc1nc(C(=O)NC2CCN(Cc3ccccc3)CC2)cs1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H32ClN5O2S/c1-19(2)33(27(35)30-23-10-6-9-21(28)15-23)17-25-31-24(18-36-25)26(34)29-22-11-13-32(14-12-22)16-20-7-4-3-5-8-20/h3-10,15,18-19,22H,11-14,16-17H2,1-2H3,(H,29,34)(H,30,35)
InChIKeyNWLMIXVTZRWLEA-UHFFFAOYSA-N
XLogP5.63
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.11
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 1200433
N-(1-benzylpiperidin-4-yl)-2-[[bis[(4-fluorophenyl)methyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 1032454
3-(3-chlorophenyl)-1-[[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-ylurea
CID 1200426
N-cyclohexyl-2-[[(2-ethylphenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide
CID 42769670
3-(3-chlorophenyl)-1-propan-2-yl-1-[[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]urea
CID 4691878
N-[(3S)-1-benzylpyrrolidin-3-yl]-2-propyl-1,3-thiazole-4-carboxamide
CID 72893525
1-[[4-(4-benzylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl]-3-(3-chlorophenyl)-1-(2-methoxyethyl)urea
CID 4269742
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
1-[[4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-1-propan-2-yl-3-(4-propan-2-ylphenyl)urea
CID 1199690
2-[[(3,4-dichlorophenyl)carbamoyl-propan-2-ylamino]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 1196095
N-(1-benzylpiperidin-4-yl)-6-methylpyridine-2-carboxamide
CID 31926879

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide (CID 4040671) is N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is CC(C)N(Cc1nc(C(=O)NC2CCN(Cc3ccccc3)CC2)cs1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NWLMIXVTZRWLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2S/c1-19(2)33(27(35)30-23-10-6-9-21(28)15-23)17-25-31-24(18-36-25)26(34)29-22-11-13-32(14-12-22)16-20-7-4-3-5-8-20/h3-10,15,18-19,22H,11-14,16-17H2,1-2H3,(H,29,34)(H,30,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 526.11 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-[[(3-chlorophenyl)carbamoyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4040671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).