[4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C17H25N3OS — CID 138386952

IUPAC[4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCN(CC3CC=CCC3)CC2)cs1
InChIInChI=1S/C17H25N3OS/c1-14-18-16(13-22-14)17(21)20-9-5-8-19(10-11-20)12-15-6-3-2-4-7-15/h2-3,13,15H,4-12H2,1H3
InChIKeyOMENWDWFYXMVMJ-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.96
Rot. Bonds3

About [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 138386952) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID138386952
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name[4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCCN(CC3CC=CCC3)CC2)cs1
InChIInChI=1S/C17H25N3OS/c1-14-18-16(13-22-14)17(21)20-9-5-8-19(10-11-20)12-15-6-3-2-4-7-15/h2-3,13,15H,4-12H2,1H3
InChIKeyOMENWDWFYXMVMJ-UHFFFAOYSA-N
XLogP2.96
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 138386952) is [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCCN(CC3CC=CCC3)CC2)cs1.
What is the InChIKey of [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is OMENWDWFYXMVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-14-18-16(13-22-14)17(21)20-9-5-8-19(10-11-20)12-15-6-3-2-4-7-15/h2-3,13,15H,4-12H2,1H3.
What are the key properties of [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 319.47 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 138386952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).