N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

C21H25ClN6OS — CID 11247793

IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCNCCCN(C)c1cccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C21H25ClN6OS/c1-14-7-4-8-15(22)19(14)27-20(29)16-13-24-21(30-16)26-17-9-5-10-18(25-17)28(3)12-6-11-23-2/h4-5,7-10,13,23H,6,11-12H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyUWQPUJJRPXYRID-UHFFFAOYSA-N
MW444.99 g/mol
LogP4.54
Rot. Bonds9

About N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 11247793) has the molecular formula C21H25ClN6OS and a molecular weight of 444.99 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
PubChem CID11247793
Molecular FormulaC21H25ClN6OS
Molecular Weight444.99 g/mol
Exact Mass444.15
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
SMILESCNCCCN(C)c1cccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
InChIInChI=1S/C21H25ClN6OS/c1-14-7-4-8-15(22)19(14)27-20(29)16-13-24-21(30-16)26-17-9-5-10-18(25-17)28(3)12-6-11-23-2/h4-5,7-10,13,23H,6,11-12H2,1-3H3,(H,27,29)(H,24,25,26)
InChIKeyUWQPUJJRPXYRID-UHFFFAOYSA-N
XLogP4.54
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide (CID 11247793) is N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is CNCCCN(C)c1cccc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is UWQPUJJRPXYRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6OS/c1-14-7-4-8-15(22)19(14)27-20(29)16-13-24-21(30-16)26-17-9-5-10-18(25-17)28(3)12-6-11-23-2/h4-5,7-10,13,23H,6,11-12H2,1-3H3,(H,27,29)(H,24,25,26).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 444.99 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[methyl-[3-(methylamino)propyl]amino]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 11247793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).