(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone

C22H28N4OS — CID 24856083

IUPAC(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Sc1ccccn1
InChIInChI=1S/C22H28N4OS/c1-23-16-18-15-17(6-9-20(18)28-21-5-2-3-10-24-21)22(27)26-12-4-11-25(13-14-26)19-7-8-19/h2-3,5-6,9-10,15,19,23H,4,7-8,11-14,16H2,1H3
InChIKeyMJSYNNLNHBQPKS-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.26
Rot. Bonds6

About (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone (PubChem CID 24856083) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone.

Molecular Properties

Compound Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
PubChem CID24856083
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Sc1ccccn1
InChIInChI=1S/C22H28N4OS/c1-23-16-18-15-17(6-9-20(18)28-21-5-2-3-10-24-21)22(27)26-12-4-11-25(13-14-26)19-7-8-19/h2-3,5-6,9-10,15,19,23H,4,7-8,11-14,16H2,1H3
InChIKeyMJSYNNLNHBQPKS-UHFFFAOYSA-N
XLogP3.26
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone with MolForge

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Related Compounds

(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
CID 24856103
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856108
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 24856046
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856079
3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-cyclopropylpiperazin-1-yl)-[4-[(3,4-dichlorophenyl)methoxy]-3-(methylaminomethyl)phenyl]methanone
CID 24946138
[4-(oxan-4-yl)piperazin-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 131913034
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
(4-cyclohexyl-1,4-diazepan-1-yl)-[6-(methylamino)-3-pyridinyl]methanone
CID 28954139
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinolin-6-ylmethanone
CID 70774943
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinoxalin-6-ylmethanone
CID 91836378
N-[[1-(4-pyridin-2-ylsulfanylbenzoyl)piperidin-4-yl]methyl]acetamide
CID 51129741

Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone?
The IUPAC name of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone (CID 24856083) is (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone.
What is the SMILES notation for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone?
The canonical SMILES for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Sc1ccccn1.
What is the InChIKey of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone?
The InChIKey is MJSYNNLNHBQPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-23-16-18-15-17(6-9-20(18)28-21-5-2-3-10-24-21)22(27)26-12-4-11-25(13-14-26)19-7-8-19/h2-3,5-6,9-10,15,19,23H,4,7-8,11-14,16H2,1H3.
What are the key properties of (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone?
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone has a molecular weight of 396.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone is sourced from PubChem (CID 24856083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).