4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide

C18H18ClFN6O2S — CID 87095221

IUPAC4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C18H18ClFN6O2S/c1-25(16(27)15-14(19)8-22-26(15)2)9-13-10-29-18(23-13)24-17(28)21-7-11-4-3-5-12(20)6-11/h3-6,8,10H,7,9H2,1-2H3,(H2,21,23,24,28)
InChIKeyBACLMKMSKRMMCD-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.26
Rot. Bonds6

About 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide

4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 87095221) has the molecular formula C18H18ClFN6O2S and a molecular weight of 436.90 g/mol. Its IUPAC name is 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide
PubChem CID87095221
Molecular FormulaC18H18ClFN6O2S
Molecular Weight436.90 g/mol
Exact Mass436.09
IUPAC Name4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C18H18ClFN6O2S/c1-25(16(27)15-14(19)8-22-26(15)2)9-13-10-29-18(23-13)24-17(28)21-7-11-4-3-5-12(20)6-11/h3-6,8,10H,7,9H2,1-2H3,(H2,21,23,24,28)
InChIKeyBACLMKMSKRMMCD-UHFFFAOYSA-N
XLogP3.26
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 87095002
3-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-6-methoxy-N-methylpyridazine-4-carboxamide
CID 86661317
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 87095159
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyrazine-2-carboxamide
CID 25206964
6-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3-methoxy-N-methylpyridazine-4-carboxamide
CID 86661325
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 25206797
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-3-(methylamino)-6-oxo-1H-pyridazine-4-carboxamide
CID 87095233
thiadiazol-4-yl N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221863
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 87095634

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide (CID 87095221) is 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide is CN(Cc1csc(NC(=O)NCc2cccc(F)c2)n1)C(=O)c1c(Cl)cnn1C.
What is the InChIKey of 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is BACLMKMSKRMMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O2S/c1-25(16(27)15-14(19)8-22-26(15)2)9-13-10-29-18(23-13)24-17(28)21-7-11-4-3-5-12(20)6-11/h3-6,8,10H,7,9H2,1-2H3,(H2,21,23,24,28).
What are the key properties of 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide?
4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 87095221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).