[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone

C17H23N5OS — CID 56802180

IUPAC[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCCc1nc(CN2CCCN(C(=O)c3cncnc3C)CC2)cs1
InChIInChI=1S/C17H23N5OS/c1-3-16-20-14(11-24-16)10-21-5-4-6-22(8-7-21)17(23)15-9-18-12-19-13(15)2/h9,11-12H,3-8,10H2,1-2H3
InChIKeyBGZRQASDGUSYEL-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.15
Rot. Bonds4

About [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone

[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 56802180) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
PubChem CID56802180
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
SMILESCCc1nc(CN2CCCN(C(=O)c3cncnc3C)CC2)cs1
InChIInChI=1S/C17H23N5OS/c1-3-16-20-14(11-24-16)10-21-5-4-6-22(8-7-21)17(23)15-9-18-12-19-13(15)2/h9,11-12H,3-8,10H2,1-2H3
InChIKeyBGZRQASDGUSYEL-UHFFFAOYSA-N
XLogP2.15
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone 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

[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 53620556
2-(ethylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
CID 56744913
(4-Ethylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 56819270
(4-Propan-2-ylpyrimidin-5-yl)-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 56819271
(4-Ethylpyrimidin-5-yl)-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 56819383
2-(dimethylamino)-4-methyl-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-5-pyrimidinecarboxamide
CID 72840148
2-(ethylamino)-N-(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)-5-pyrimidinecarboxamide
CID 72931734
(4-Methylpyrimidin-5-yl)-[3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]methanone
CID 118740400
(4-Methyl-2-pyrimidin-2-yl-1,3-thiazol-5-yl)-thiomorpholin-4-ylmethanone
CID 47339145
6-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 56750537
2-cyclopropyl-N-methyl-N-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
CID 97936007
N,4,6-Trimethyl-N-(1,3-thiazol-4-ylmethyl)pyrimidine-5-carboxamide
CID 124210068

Frequently Asked Questions

What is the IUPAC name of [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 56802180) is [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone is CCc1nc(CN2CCCN(C(=O)c3cncnc3C)CC2)cs1.
What is the InChIKey of [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
The InChIKey is BGZRQASDGUSYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-3-16-20-14(11-24-16)10-21-5-4-6-22(8-7-21)17(23)15-9-18-12-19-13(15)2/h9,11-12H,3-8,10H2,1-2H3.
What are the key properties of [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone?
[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 345.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 56802180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).