3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide

C20H30ClN5OS — CID 89101154

IUPAC3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide
SMILESCc1nc(NCC2CCC(NC(=O)C3=CC(Cl)CN=C3N(C)C)CC2)sc1C
InChIInChI=1S/C20H30ClN5OS/c1-12-13(2)28-20(24-12)23-10-14-5-7-16(8-6-14)25-19(27)17-9-15(21)11-22-18(17)26(3)4/h9,14-16H,5-8,10-11H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyMPCNDNQEQSIRAC-UHFFFAOYSA-N
MW424.01 g/mol
LogP3.35
Rot. Bonds5

About 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide

3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide (PubChem CID 89101154) has the molecular formula C20H30ClN5OS and a molecular weight of 424.01 g/mol. Its IUPAC name is 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide
PubChem CID89101154
Molecular FormulaC20H30ClN5OS
Molecular Weight424.01 g/mol
Exact Mass423.19
IUPAC Name3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide
SMILESCc1nc(NCC2CCC(NC(=O)C3=CC(Cl)CN=C3N(C)C)CC2)sc1C
InChIInChI=1S/C20H30ClN5OS/c1-12-13(2)28-20(24-12)23-10-14-5-7-16(8-6-14)25-19(27)17-9-15(21)11-22-18(17)26(3)4/h9,14-16H,5-8,10-11H2,1-4H3,(H,23,24)(H,25,27)
InChIKeyMPCNDNQEQSIRAC-UHFFFAOYSA-N
XLogP3.35
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide?
The IUPAC name of 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide (CID 89101154) is 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide?
The canonical SMILES for 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide is Cc1nc(NCC2CCC(NC(=O)C3=CC(Cl)CN=C3N(C)C)CC2)sc1C.
What is the InChIKey of 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide?
The InChIKey is MPCNDNQEQSIRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5OS/c1-12-13(2)28-20(24-12)23-10-14-5-7-16(8-6-14)25-19(27)17-9-15(21)11-22-18(17)26(3)4/h9,14-16H,5-8,10-11H2,1-4H3,(H,23,24)(H,25,27).
What are the key properties of 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide?
3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide has a molecular weight of 424.01 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(dimethylamino)-N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 89101154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).