4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide

C18H17ClFN5OS — CID 85134934

IUPAC4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H17ClFN5OS/c1-11-10-24(16-13(19)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(20)9-15(14)27-17/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,26)
InChIKeyGNOUYVAOSUDCCM-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.23
Rot. Bonds2

About 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 85134934) has the molecular formula C18H17ClFN5OS and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
PubChem CID85134934
Molecular FormulaC18H17ClFN5OS
Molecular Weight405.89 g/mol
Exact Mass405.08
IUPAC Name4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCC1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C18H17ClFN5OS/c1-11-10-24(16-13(19)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(20)9-15(14)27-17/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,26)
InChIKeyGNOUYVAOSUDCCM-UHFFFAOYSA-N
XLogP4.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide with MolForge

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Related Compounds

(R)-4-(6-chloro-4-methylpyridazin-3-yl)-N-(6-fluorobenzo[d]thiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 11154380
3-(1,3-Benzothiazol-7-ylsulfonyl)-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 152932795
N-(2-methyl-1,3-benzothiazol-6-yl)-4-(2-pyridinyl)-1-piperazinecarboxamide
CID 1085969
N-(tert-butyl)-4-(6-chlorobenzo[d]thiazol-2-yl)piperazine-1-carboxamide
CID 2746600
(R)-4-(6-Chloro-5-methyl-pyridazin-3-yl)-2-methyl-piperazine-1-carboxylic acid (6-fluoro-benzothiazol-2-yl)-amide
CID 44396061
(2R)-4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 10409032
4-(3-chloro-2-pyridinyl)-4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)piperidine-1-carboxamide
CID 57770430
4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 88875599
5-(1,3-benzothiazol-2-yl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612211
(2R)-4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 88875843
4-[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 89556774
4-[3-chloro-5-(2,3-dihydroxypropyl)-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 89556775

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide (CID 85134934) is 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is CC1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
The InChIKey is GNOUYVAOSUDCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5OS/c1-11-10-24(16-13(19)3-2-6-21-16)7-8-25(11)18(26)23-17-22-14-5-4-12(20)9-15(14)27-17/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,26).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 85134934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).