5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

C18H19N5O2S — CID 72936868

IUPAC5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCCN(c3nc4ccccc4s3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H19N5O2S/c1-12-19-11-13(16(24)20-12)17(25)22-7-4-8-23(10-9-22)18-21-14-5-2-3-6-15(14)26-18/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,20,24)
InChIKeyCWZOUZCVJXNTAC-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.04
Rot. Bonds2

About 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 72936868) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID72936868
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(C(=O)N2CCCN(c3nc4ccccc4s3)CC2)c(=O)[nH]1
InChIInChI=1S/C18H19N5O2S/c1-12-19-11-13(16(24)20-12)17(25)22-7-4-8-23(10-9-22)18-21-14-5-2-3-6-15(14)26-18/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,20,24)
InChIKeyCWZOUZCVJXNTAC-UHFFFAOYSA-N
XLogP2.04
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(1,2-benzothiazol-3-yl)piperazine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 91780975
[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 138806820
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 118761439
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
CID 70707884
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one
CID 46979077

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 72936868) is 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is Cc1ncc(C(=O)N2CCCN(c3nc4ccccc4s3)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is CWZOUZCVJXNTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-19-11-13(16(24)20-12)17(25)22-7-4-8-23(10-9-22)18-21-14-5-2-3-6-15(14)26-18/h2-3,5-6,11H,4,7-10H2,1H3,(H,19,20,24).
What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 369.45 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72936868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).