[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone

C18H25N3O2S — CID 134698395

IUPAC[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1ccc(C(C)CCN2CCCN(C(=O)c3cscn3)CC2)o1
InChIInChI=1S/C18H25N3O2S/c1-14(17-5-4-15(2)23-17)6-9-20-7-3-8-21(11-10-20)18(22)16-12-24-13-19-16/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyXFQNSZZMDWNCQV-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.39
Rot. Bonds5

About [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone

[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 134698395) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID134698395
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCc1ccc(C(C)CCN2CCCN(C(=O)c3cscn3)CC2)o1
InChIInChI=1S/C18H25N3O2S/c1-14(17-5-4-15(2)23-17)6-9-20-7-3-8-21(11-10-20)18(22)16-12-24-13-19-16/h4-5,12-14H,3,6-11H2,1-2H3
InChIKeyXFQNSZZMDWNCQV-UHFFFAOYSA-N
XLogP3.39
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 134706799
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63309923
N,N-dimethyl-2-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 63049420
azocan-1-yl(1,3-thiazol-4-yl)methanone
CID 62045313
[9-[(5-methylfuran-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone
CID 97370681
[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25446255
N-[1-(5-methylfuran-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 63049931
1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxamide
CID 44828082
ethyl 4-(1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 55143433
2-(4-methoxyphenyl)-1-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344006
methyl 2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]acetate
CID 63050127
2-ethyl-1-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]butan-1-one
CID 110646105

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone (CID 134698395) is [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone is Cc1ccc(C(C)CCN2CCCN(C(=O)c3cscn3)CC2)o1.
What is the InChIKey of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is XFQNSZZMDWNCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14(17-5-4-15(2)23-17)6-9-20-7-3-8-21(11-10-20)18(22)16-12-24-13-19-16/h4-5,12-14H,3,6-11H2,1-2H3.
What are the key properties of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone?
[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 347.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 134698395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).