[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C20H24N4O2S — CID 138383229

IUPAC[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(c2ncccc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H24N4O2S/c25-19(16-6-14-27-15-16)24-11-4-10-22(12-13-24)18-17(5-3-7-21-18)20(26)23-8-1-2-9-23/h3,5-7,14-15H,1-2,4,8-13H2
InChIKeyNUZJCADEDRKEEM-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.73
Rot. Bonds3

About [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 138383229) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID138383229
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(c2ncccc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H24N4O2S/c25-19(16-6-14-27-15-16)24-11-4-10-22(12-13-24)18-17(5-3-7-21-18)20(26)23-8-1-2-9-23/h3,5-7,14-15H,1-2,4,8-13H2
InChIKeyNUZJCADEDRKEEM-UHFFFAOYSA-N
XLogP2.73
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 51087667
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
[4-(3-fluoropyridine-4-carbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 137338139
2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 166195430
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
[2-(2-methyl-6-thiophen-3-ylmorpholin-4-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133379329
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891

Frequently Asked Questions

What is the IUPAC name of [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 138383229) is [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(c2ncccc2C(=O)N2CCCC2)CC1.
What is the InChIKey of [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is NUZJCADEDRKEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c25-19(16-6-14-27-15-16)24-11-4-10-22(12-13-24)18-17(5-3-7-21-18)20(26)23-8-1-2-9-23/h3,5-7,14-15H,1-2,4,8-13H2.
What are the key properties of [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 384.51 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 138383229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).