N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide

C19H18N4O3S — CID 53200035

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1ccnc(Nc2nc(C)c(C(=O)NCc3ccc4c(c3)OCO4)s2)c1
InChIInChI=1S/C19H18N4O3S/c1-11-5-6-20-16(7-11)23-19-22-12(2)17(27-19)18(24)21-9-13-3-4-14-15(8-13)26-10-25-14/h3-8H,9-10H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyBWEXZTZXBAVEBQ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.56
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 53200035) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide
PubChem CID53200035
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide
SMILESCc1ccnc(Nc2nc(C)c(C(=O)NCc3ccc4c(c3)OCO4)s2)c1
InChIInChI=1S/C19H18N4O3S/c1-11-5-6-20-16(7-11)23-19-22-12(2)17(27-19)18(24)21-9-13-3-4-14-15(8-13)26-10-25-14/h3-8H,9-10H2,1-2H3,(H,21,24)(H,20,22,23)
InChIKeyBWEXZTZXBAVEBQ-UHFFFAOYSA-N
XLogP3.56
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999955
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897737
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944521
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(N-methylanilino)-1,3-thiazole-5-carboxamide
CID 30141807
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169974
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109171410
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691869
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CID 51283562
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 715476
N-(1,3-benzodioxol-5-ylmethyl)-2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 33394339
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175390
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide (CID 53200035) is N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide is Cc1ccnc(Nc2nc(C)c(C(=O)NCc3ccc4c(c3)OCO4)s2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is BWEXZTZXBAVEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11-5-6-20-16(7-11)23-19-22-12(2)17(27-19)18(24)21-9-13-3-4-14-15(8-13)26-10-25-14/h3-8H,9-10H2,1-2H3,(H,21,24)(H,20,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53200035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).