2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide

C20H21ClN4OS — CID 55823340

IUPAC2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide
SMILESCC1CCCN(Cc2csc(NC(=O)c3ccc4nc(Cl)ccc4c3)n2)C1
InChIInChI=1S/C20H21ClN4OS/c1-13-3-2-8-25(10-13)11-16-12-27-20(22-16)24-19(26)15-4-6-17-14(9-15)5-7-18(21)23-17/h4-7,9,12-13H,2-3,8,10-11H2,1H3,(H,22,24,26)
InChIKeyRFTAMRDZLQKPBC-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.83
Rot. Bonds4

About 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide

2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide (PubChem CID 55823340) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide
PubChem CID55823340
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide
SMILESCC1CCCN(Cc2csc(NC(=O)c3ccc4nc(Cl)ccc4c3)n2)C1
InChIInChI=1S/C20H21ClN4OS/c1-13-3-2-8-25(10-13)11-16-12-27-20(22-16)24-19(26)15-4-6-17-14(9-15)5-7-18(21)23-17/h4-7,9,12-13H,2-3,8,10-11H2,1H3,(H,22,24,26)
InChIKeyRFTAMRDZLQKPBC-UHFFFAOYSA-N
XLogP4.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 35844118
3-fluoro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680184
N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
CID 25345513
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 17458113
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 24586670
4-(1,3-dithian-2-yl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 42929667
5-chloro-2-hydroxy-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 74646134
3-(azepan-1-ylsulfonyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 46680019
N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 42929670
4-[(carbamoylamino)methyl]-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 24586641
4-methyl-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 46680057
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 46680161

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide?
The IUPAC name of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide (CID 55823340) is 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide is CC1CCCN(Cc2csc(NC(=O)c3ccc4nc(Cl)ccc4c3)n2)C1.
What is the InChIKey of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide?
The InChIKey is RFTAMRDZLQKPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13-3-2-8-25(10-13)11-16-12-27-20(22-16)24-19(26)15-4-6-17-14(9-15)5-7-18(21)23-17/h4-7,9,12-13H,2-3,8,10-11H2,1H3,(H,22,24,26).
What are the key properties of 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide?
2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]quinoline-6-carboxamide is sourced from PubChem (CID 55823340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).