N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

C20H17N5O3S2 — CID 55811552

IUPACN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3sc(-c4ncccn4)nc3C)n2)cc1OC
InChIInChI=1S/C20H17N5O3S2/c1-11-16(30-19(23-11)17-21-7-4-8-22-17)18(26)25-20-24-13(10-29-20)12-5-6-14(27-2)15(9-12)28-3/h4-10H,1-3H3,(H,24,25,26)
InChIKeyMLFAIKMKVUSJJJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.30
Rot. Bonds6

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 55811552) has the molecular formula C20H17N5O3S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID55811552
Molecular FormulaC20H17N5O3S2
Molecular Weight439.52 g/mol
Exact Mass439.08
IUPAC NameN-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)c3sc(-c4ncccn4)nc3C)n2)cc1OC
InChIInChI=1S/C20H17N5O3S2/c1-11-16(30-19(23-11)17-21-7-4-8-22-17)18(26)25-20-24-13(10-29-20)12-5-6-14(27-2)15(9-12)28-3/h4-10H,1-3H3,(H,24,25,26)
InChIKeyMLFAIKMKVUSJJJ-UHFFFAOYSA-N
XLogP4.30
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 27993274
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124109
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55415660
4-acetyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2321966
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5005400
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 19195103
2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55669716
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 8927668
3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 46667956
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-3,4-dimethoxybenzamide
CID 7742220
4-methyl-2-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 41164239

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide (CID 55811552) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is COc1ccc(-c2csc(NC(=O)c3sc(-c4ncccn4)nc3C)n2)cc1OC.
What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is MLFAIKMKVUSJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S2/c1-11-16(30-19(23-11)17-21-7-4-8-22-17)18(26)25-20-24-13(10-29-20)12-5-6-14(27-2)15(9-12)28-3/h4-10H,1-3H3,(H,24,25,26).
What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide?
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55811552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).