2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C19H20N4OS — CID 86835587

IUPAC2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C19H20N4OS/c20-13-15-5-2-7-21-18(15)22-8-3-9-23(11-10-22)19(24)17-12-14-4-1-6-16(14)25-17/h2,5,7,12H,1,3-4,6,8-11H2
InChIKeyJQDXNFJUYOFQCQ-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.86
Rot. Bonds2

About 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 86835587) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID86835587
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCCN(C(=O)c2cc3c(s2)CCC3)CC1
InChIInChI=1S/C19H20N4OS/c20-13-15-5-2-7-21-18(15)22-8-3-9-23(11-10-22)19(24)17-12-14-4-1-6-16(14)25-17/h2,5,7,12H,1,3-4,6,8-11H2
InChIKeyJQDXNFJUYOFQCQ-UHFFFAOYSA-N
XLogP2.86
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 39855862
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86839073
2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833369
[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 78891217
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
2-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812129
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 86835587) is 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCCN(C(=O)c2cc3c(s2)CCC3)CC1.
What is the InChIKey of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is JQDXNFJUYOFQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c20-13-15-5-2-7-21-18(15)22-8-3-9-23(11-10-22)19(24)17-12-14-4-1-6-16(14)25-17/h2,5,7,12H,1,3-4,6,8-11H2.
What are the key properties of 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 352.46 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 86835587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).