(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone

C18H25N3O2S — CID 119738835

IUPAC(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C18H25N3O2S/c19-16-13-3-2-12(10-13)15(16)18(23)21-6-1-5-20(7-8-21)17(22)14-4-9-24-11-14/h4,9,11-13,15-16H,1-3,5-8,10,19H2
InChIKeyYIKVAZXZFJZYMJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.80
Rot. Bonds2

About (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119738835) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID119738835
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESNC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C18H25N3O2S/c19-16-13-3-2-12(10-13)15(16)18(23)21-6-1-5-20(7-8-21)17(22)14-4-9-24-11-14/h4,9,11-13,15-16H,1-3,5-8,10,19H2
InChIKeyYIKVAZXZFJZYMJ-UHFFFAOYSA-N
XLogP1.80
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 120986770
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119710348
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(4-hydroxybenzoyl)piperazin-1-yl]methanone
CID 119730632
(3-aminocyclopentyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 119738833
N-[1-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)piperidin-4-yl]thiophene-3-carboxamide
CID 119752043
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119710568
(2-aminocyclopentyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 64823608
1-[4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119399343
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-phenyl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119860775
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119745380
2,3-dihydro-1H-inden-1-yl-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135087435
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 119720544

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 119738835) is (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone is NC1C2CCC(C2)C1C(=O)N1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YIKVAZXZFJZYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c19-16-13-3-2-12(10-13)15(16)18(23)21-6-1-5-20(7-8-21)17(22)14-4-9-24-11-14/h4,9,11-13,15-16H,1-3,5-8,10,19H2.
What are the key properties of (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 347.48 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119738835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).