N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C19H12ClF2N5O2S — CID 15948358

IUPACN-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C19H12ClF2N5O2S/c20-10-6-12(22)11(21)5-9(10)18(28)25-16-7-14(26-27-16)19(29)23-8-17-24-13-3-1-2-4-15(13)30-17/h1-7H,8H2,(H,23,29)(H2,25,26,27,28)
InChIKeyGRGPJNXKFSFJML-UHFFFAOYSA-N
MW447.85 g/mol
LogP4.13
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 15948358) has the molecular formula C19H12ClF2N5O2S and a molecular weight of 447.85 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID15948358
Molecular FormulaC19H12ClF2N5O2S
Molecular Weight447.85 g/mol
Exact Mass447.04
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1nc2ccccc2s1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
InChIInChI=1S/C19H12ClF2N5O2S/c20-10-6-12(22)11(21)5-9(10)18(28)25-16-7-14(26-27-16)19(29)23-8-17-24-13-3-1-2-4-15(13)30-17/h1-7H,8H2,(H,23,29)(H2,25,26,27,28)
InChIKeyGRGPJNXKFSFJML-UHFFFAOYSA-N
XLogP4.13
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.85
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[(2,5-dimethyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 58810350
N-[[3-(1-aminoethylideneamino)phenyl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 58810250
N-[[2-(acetamidomethyl)-4-methyl-1,3-oxazol-5-yl]methyl]-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide;dihydrochloride
CID 24952828
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[3-[1-(dimethylamino)ethylideneamino]phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 58810283
N-(1,3-benzothiazol-2-ylmethyl)-2-bromo-5-fluorobenzamide
CID 18110803
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 15947256
2-[[5-[[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]amino]methyl]-4-methyl-1,3-oxazol-2-yl]methoxy]acetic acid
CID 24952482
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]methyl]-1H-pyrazole-5-carboxamide
CID 135991125
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[5-(5-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24952835
CID 87764208
CID 87764208
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 24953181
N-(1,3-benzothiazol-2-ylmethyl)-2-(2,6-dichlorophenyl)acetamide
CID 2557871

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 15948358) is N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is O=C(NCc1nc2ccccc2s1)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is GRGPJNXKFSFJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N5O2S/c20-10-6-12(22)11(21)5-9(10)18(28)25-16-7-14(26-27-16)19(29)23-8-17-24-13-3-1-2-4-15(13)30-17/h1-7H,8H2,(H,23,29)(H2,25,26,27,28).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 447.85 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).