N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide

C21H24N8O2 — CID 171409555

IUPACN-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide
SMILESC[C@H](NC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1)c1ncnn1-c1ncccn1
InChIInChI=1S/C21H24N8O2/c1-14(18-24-13-25-29(18)20-22-11-4-12-23-20)26-21(31)28-17-9-7-15(8-10-17)19(30)27-16-5-2-3-6-16/h4,7-14,16H,2-3,5-6H2,1H3,(H,27,30)(H2,26,28,31)/t14-/m0/s1
InChIKeyDBTMYENXLVDRPL-AWEZNQCLSA-N
MW420.48 g/mol
LogP2.61
Rot. Bonds6

About N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide

N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide (PubChem CID 171409555) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide
PubChem CID171409555
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC NameN-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide
SMILESC[C@H](NC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1)c1ncnn1-c1ncccn1
InChIInChI=1S/C21H24N8O2/c1-14(18-24-13-25-29(18)20-22-11-4-12-23-20)26-21(31)28-17-9-7-15(8-10-17)19(30)27-16-5-2-3-6-16/h4,7-14,16H,2-3,5-6H2,1H3,(H,27,30)(H2,26,28,31)/t14-/m0/s1
InChIKeyDBTMYENXLVDRPL-AWEZNQCLSA-N
XLogP2.61
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409319
1-(3-chloro-4-methylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409301
1-(3,4-dicyanophenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221938
1-(5-cyclopropyl-1,2-oxazol-4-yl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222058
4-(cyclohexylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180621
1-[2-iodo-4-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221857
N-cyclopentyl-4-[[(2S)-4-(dimethylamino)butan-2-yl]carbamoylamino]benzamide
CID 95591181
1-[2-(difluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409468
1-N-cyclohexyl-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109044795
1-(4-chloro-2,5-dimethylphenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409602
N-cyclooctyl-4-(2-methylpropanoylamino)benzamide
CID 3901295
3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
CID 162169965

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide?
The IUPAC name of N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide (CID 171409555) is N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide.
What is the SMILES notation for N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide?
The canonical SMILES for N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide is C[C@H](NC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1)c1ncnn1-c1ncccn1.
What is the InChIKey of N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide?
The InChIKey is DBTMYENXLVDRPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-14(18-24-13-25-29(18)20-22-11-4-12-23-20)26-21(31)28-17-9-7-15(8-10-17)19(30)27-16-5-2-3-6-16/h4,7-14,16H,2-3,5-6H2,1H3,(H,27,30)(H2,26,28,31)/t14-/m0/s1.
What are the key properties of N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide?
N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide has a molecular weight of 420.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]benzamide is sourced from PubChem (CID 171409555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).