2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C24H31FN6O3S — CID 70909383

IUPAC2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(CN2CCN(C(=O)c3ccc(NC(=O)NCC4CC4)c(F)c3)CC2)n1
InChIInChI=1S/C24H31FN6O3S/c1-15(2)27-22(32)20-14-35-21(28-20)13-30-7-9-31(10-8-30)23(33)17-5-6-19(18(25)11-17)29-24(34)26-12-16-3-4-16/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,27,32)(H2,26,29,34)
InChIKeyBHBGAQZWCMPPOH-UHFFFAOYSA-N
MW502.62 g/mol
LogP2.91
Rot. Bonds8

About 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 70909383) has the molecular formula C24H31FN6O3S and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID70909383
Molecular FormulaC24H31FN6O3S
Molecular Weight502.62 g/mol
Exact Mass502.22
IUPAC Name2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)NC(=O)c1csc(CN2CCN(C(=O)c3ccc(NC(=O)NCC4CC4)c(F)c3)CC2)n1
InChIInChI=1S/C24H31FN6O3S/c1-15(2)27-22(32)20-14-35-21(28-20)13-30-7-9-31(10-8-30)23(33)17-5-6-19(18(25)11-17)29-24(34)26-12-16-3-4-16/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,27,32)(H2,26,29,34)
InChIKeyBHBGAQZWCMPPOH-UHFFFAOYSA-N
XLogP2.91
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[[4-[4-(3-methylbutylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]-1,3-thiazole-4-carboxamide
CID 66661404
N-butan-2-yl-3-[[4-[4-(2,2-dimethylpropylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]benzamide
CID 66878216
N-butan-2-yl-5-[[4-[4-(cyclopropylmethylcarbamoylamino)benzoyl]piperazin-1-yl]methyl]furan-2-carboxamide
CID 66661237
1-(cyclopropylmethyl)-3-[2-fluoro-4-[4-[[3-[3-(furan-2-yl)propanoyl]phenyl]methyl]piperazine-1-carbonyl]phenyl]urea;2,2,2-trifluoroacetic acid
CID 159773791
4-(4-benzylpiperazine-1-carbonyl)-N-propan-2-ylpyridine-2-carboxamide
CID 109078255
2-(aminomethyl)-N-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-1,3-thiazole-4-carboxamide
CID 119759911
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(thian-4-yl)urea
CID 87253463
2-[[4-[4-(cyclobutylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-ylidenepyridine-4-carboxamide
CID 89091561
2-[(4-benzylpiperazin-1-yl)methyl]-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 46056114
1-propan-2-yl-3-[[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95194130
1-[4-[4-[[4-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]methyl]piperazine-1-carbonyl]-2-fluorophenyl]-3-(1-hydroxybutan-2-yl)urea
CID 72535256
(3,4-dimethylphenyl)-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 121067580

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 70909383) is 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)NC(=O)c1csc(CN2CCN(C(=O)c3ccc(NC(=O)NCC4CC4)c(F)c3)CC2)n1.
What is the InChIKey of 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is BHBGAQZWCMPPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O3S/c1-15(2)27-22(32)20-14-35-21(28-20)13-30-7-9-31(10-8-30)23(33)17-5-6-19(18(25)11-17)29-24(34)26-12-16-3-4-16/h5-6,11,14-16H,3-4,7-10,12-13H2,1-2H3,(H,27,32)(H2,26,29,34).
What are the key properties of 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(cyclopropylmethylcarbamoylamino)-3-fluorobenzoyl]piperazin-1-yl]methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70909383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).