[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

C16H21N5OS — CID 95590974

IUPAC[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCn1cc([C@H]2C[C@@H]2C(=O)N2CCCN(c3nccs3)CC2)cn1
InChIInChI=1S/C16H21N5OS/c1-19-11-12(10-18-19)13-9-14(13)15(22)20-4-2-5-21(7-6-20)16-17-3-8-23-16/h3,8,10-11,13-14H,2,4-7,9H2,1H3/t13-,14+/m1/s1
InChIKeyHDUBWCJJUDSZOO-KGLIPLIRSA-N
MW331.45 g/mol
LogP1.72
Rot. Bonds3

About [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone

[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 95590974) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID95590974
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCn1cc([C@H]2C[C@@H]2C(=O)N2CCCN(c3nccs3)CC2)cn1
InChIInChI=1S/C16H21N5OS/c1-19-11-12(10-18-19)13-9-14(13)15(22)20-4-2-5-21(7-6-20)16-17-3-8-23-16/h3,8,10-11,13-14H,2,4-7,9H2,1H3/t13-,14+/m1/s1
InChIKeyHDUBWCJJUDSZOO-KGLIPLIRSA-N
XLogP1.72
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-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

[2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 56821682
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 100893373
(2-phenylcyclopropyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56819702
[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 95274950
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 120634143
[(1S,2R)-2-(furan-2-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 95147947
(4-cyclopentylpiperazin-1-yl)-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590738
(4-cyclopentylpiperazin-1-yl)-[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590740
[(1R,2S,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 124800490
[(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone
CID 52529685
cyclopropyl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 53498835
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 95590798

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone (CID 95590974) is [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is Cn1cc([C@H]2C[C@@H]2C(=O)N2CCCN(c3nccs3)CC2)cn1.
What is the InChIKey of [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HDUBWCJJUDSZOO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-19-11-12(10-18-19)13-9-14(13)15(22)20-4-2-5-21(7-6-20)16-17-3-8-23-16/h3,8,10-11,13-14H,2,4-7,9H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone?
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 331.45 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95590974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).