1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H31N5O3S — CID 55408182

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nnc1-c1ccco1
InChIInChI=1S/C22H31N5O3S/c1-2-27-20(18-8-7-15-30-18)23-24-22(27)31-16-19(28)25-13-9-17(10-14-25)21(29)26-11-5-3-4-6-12-26/h7-8,15,17H,2-6,9-14,16H2,1H3
InChIKeyHDVSJDMZJYIPGT-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.29
Rot. Bonds6

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 55408182) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID55408182
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCCn1c(SCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nnc1-c1ccco1
InChIInChI=1S/C22H31N5O3S/c1-2-27-20(18-8-7-15-30-18)23-24-22(27)31-16-19(28)25-13-9-17(10-14-25)21(29)26-11-5-3-4-6-12-26/h7-8,15,17H,2-6,9-14,16H2,1H3
InChIKeyHDVSJDMZJYIPGT-UHFFFAOYSA-N
XLogP3.29
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 55338446
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7116654
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9294705
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 55337895
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 56579325
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 24566204
N-[4-(azepane-1-carbonyl)phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55886590
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4820801
ethyl 1-[5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanoyl]piperidine-4-carboxylate
CID 42731041
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 26696092

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 55408182) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)nnc1-c1ccco1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HDVSJDMZJYIPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-2-27-20(18-8-7-15-30-18)23-24-22(27)31-16-19(28)25-13-9-17(10-14-25)21(29)26-11-5-3-4-6-12-26/h7-8,15,17H,2-6,9-14,16H2,1H3.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 445.59 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 55408182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).