4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide

C19H20ClN5O2S — CID 3135661

IUPAC4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C19H20ClN5O2S/c1-25-16(13(20)10-21-25)18(27)22-12-7-8-14-15(9-12)28-19(23-14)24-17(26)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyKTDAICLGIPMHGR-UHFFFAOYSA-N
MW417.92 g/mol
LogP4.45
Rot. Bonds4

About 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide

4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 3135661) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide
PubChem CID3135661
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIInChI=1S/C19H20ClN5O2S/c1-25-16(13(20)10-21-25)18(27)22-12-7-8-14-15(9-12)28-19(23-14)24-17(26)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyKTDAICLGIPMHGR-UHFFFAOYSA-N
XLogP4.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-1-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-5-carboxamide
CID 19475855
2-(cyclohexanecarbonylamino)-N-(2,6-dichlorophenyl)-1,3-benzothiazole-6-carboxamide
CID 4609257
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
3-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]benzamide
CID 46328690
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-5-yl]pyridine-2-carboxamide
CID 46328705
N-(6-butan-2-yl-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 53269216
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
N-[5-[(3,5-dimethylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
CID 46385413
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-amino-1-methylpyrazole-4-carboxamide
CID 110452114

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide (CID 3135661) is 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1.
What is the InChIKey of 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is KTDAICLGIPMHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-25-16(13(20)10-21-25)18(27)22-12-7-8-14-15(9-12)28-19(23-14)24-17(26)11-5-3-2-4-6-11/h7-11H,2-6H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 3135661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).