(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone

C16H23N3O2S — CID 119738833

IUPAC(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESNC1CCC(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)C1
InChIInChI=1S/C16H23N3O2S/c17-14-3-2-12(10-14)15(20)18-5-1-6-19(8-7-18)16(21)13-4-9-22-11-13/h4,9,11-12,14H,1-3,5-8,10,17H2
InChIKeyDNRBGRFIBZDPJL-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.55
Rot. Bonds2

About (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119738833) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID119738833
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESNC1CCC(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)C1
InChIInChI=1S/C16H23N3O2S/c17-14-3-2-12(10-14)15(20)18-5-1-6-19(8-7-18)16(21)13-4-9-22-11-13/h4,9,11-12,14H,1-3,5-8,10,17H2
InChIKeyDNRBGRFIBZDPJL-UHFFFAOYSA-N
XLogP1.55
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738835
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 120986770
(2-aminocyclopentyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 64823608
(3-aminocyclopentyl)-(azetidin-1-yl)methanone
CID 130546940
(3-aminocyclopentyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 66008131
[(1S,3S)-3-aminocyclopentyl]-pyrrolidin-1-ylmethanone
CID 97030843
(3-aminocyclopentyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710026
(3-aminocyclopentyl)-[4-(4-nitrobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119799606
2,3-dihydro-1H-inden-1-yl-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135087435
[(2S)-pyrrolidin-2-yl]-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119298898
(3-aminocyclohexyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119710030
(4-aminooxolan-3-yl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 66238264

Frequently Asked Questions

What is the IUPAC name of (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 119738833) is (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone is NC1CCC(C(=O)N2CCCN(C(=O)c3ccsc3)CC2)C1.
What is the InChIKey of (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DNRBGRFIBZDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c17-14-3-2-12(10-14)15(20)18-5-1-6-19(8-7-18)16(21)13-4-9-22-11-13/h4,9,11-12,14H,1-3,5-8,10,17H2.
What are the key properties of (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 321.45 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119738833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).