7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C20H19FN4O2S — CID 136816183

IUPAC7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1sc(-c3ccccc3F)nc1C)CC2
InChIInChI=1S/C20H19FN4O2S/c1-11-17(28-19(22-11)13-5-3-4-6-15(13)21)20(27)25-9-7-14-16(8-10-25)23-12(2)24-18(14)26/h3-6H,7-10H2,1-2H3,(H,23,24,26)
InChIKeyPIYCXNZROCEBAH-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.89
Rot. Bonds2

About 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136816183) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136816183
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(C(=O)c1sc(-c3ccccc3F)nc1C)CC2
InChIInChI=1S/C20H19FN4O2S/c1-11-17(28-19(22-11)13-5-3-4-6-15(13)21)20(27)25-9-7-14-16(8-10-25)23-12(2)24-18(14)26/h3-6H,7-10H2,1-2H3,(H,23,24,26)
InChIKeyPIYCXNZROCEBAH-UHFFFAOYSA-N
XLogP2.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-fluorophenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 23610162
N,4-dimethyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 1483672
N-Benzyl-4-methyl-2-(2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl)thiazole-5-carboxamide
CID 24983663
2-(4-Amino-2-oxopyridin-1(2H)-yl)-N-benzyl-4-methylthiazole-5-carboxamide
CID 24985270
N-Benzyl-4-methyl-2-(2-oxopyridin-1(2H)-yl)thiazole-5-carboxamide
CID 24985271
N-benzyl-2-(3-benzyl-2-oxoimidazolidin-1-yl)-4-methylthiazole-5-carboxamide
CID 25094597
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-(4-fluorobenzyl)-4-methylthiazole-5-carboxamide
CID 25094599
N-(2-diethylaminoethyl)-2,4-diphenyl-thiazole-5-carboxamide
CID 54583639
N-(3-Fluorobenzyl)-2-(4-hydroxy-2-oxopyridin-1(2H)-yl)-4-methylthiazole-5-carboxamide
CID 54742333
N-(4-Fluorophenethyl)-2-(4-hydroxy-2-oxopyridin-1(2H)-yl)-4-methylthiazole-5-carboxamide
CID 54742336
N-(4-Fluorobenzyl)-2-(4-hydroxy-2-oxopyridin-1(2H)-yl)-4-methylthiazole-5-carboxamide
CID 54742339
N-Benzyl-2-(4-cyclopropyl-2-oxopyridin-1(2H)-yl)-4-methylthiazole-5-carboxamide
CID 57744441

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136816183) is 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1sc(-c3ccccc3F)nc1C)CC2.
What is the InChIKey of 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is PIYCXNZROCEBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-11-17(28-19(22-11)13-5-3-4-6-15(13)21)20(27)25-9-7-14-16(8-10-25)23-12(2)24-18(14)26/h3-6H,7-10H2,1-2H3,(H,23,24,26).
What are the key properties of 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 398.46 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136816183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).