N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C22H22ClN7OS — CID 11328827

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCn3ccnc3)n2)s1
InChIInChI=1S/C22H22ClN7OS/c1-15-5-2-6-16(23)20(15)29-21(31)17-13-26-22(32-17)28-19-8-3-7-18(27-19)25-9-4-11-30-12-10-24-14-30/h2-3,5-8,10,12-14H,4,9,11H2,1H3,(H,29,31)(H2,25,26,27,28)
InChIKeySJHDMDLDMVESHW-UHFFFAOYSA-N
MW467.99 g/mol
LogP5.19
Rot. Bonds9

About N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 11328827) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID11328827
Molecular FormulaC22H22ClN7OS
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCn3ccnc3)n2)s1
InChIInChI=1S/C22H22ClN7OS/c1-15-5-2-6-16(23)20(15)29-21(31)17-13-26-22(32-17)28-19-8-3-7-18(27-19)25-9-4-11-30-12-10-24-14-30/h2-3,5-8,10,12-14H,4,9,11H2,1H3,(H,29,31)(H2,25,26,27,28)
InChIKeySJHDMDLDMVESHW-UHFFFAOYSA-N
XLogP5.19
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.99
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 11328827) is N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cccc(NCCCn3ccnc3)n2)s1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is SJHDMDLDMVESHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-15-5-2-6-16(23)20(15)29-21(31)17-13-26-22(32-17)28-19-8-3-7-18(27-19)25-9-4-11-30-12-10-24-14-30/h2-3,5-8,10,12-14H,4,9,11H2,1H3,(H,29,31)(H2,25,26,27,28).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 467.99 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-(3-imidazol-1-ylpropylamino)-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11328827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).