2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C16H22BrN3S — CID 79577540

IUPAC2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSc1ncccc1Br
InChIInChI=1S/C16H22BrN3S/c1-12(2)20-16(11-18)8-3-5-13(16)7-10-21-15-14(17)6-4-9-19-15/h4,6,9,12-13,20H,3,5,7-8,10H2,1-2H3
InChIKeyKGWLPGNBVMGAMS-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.39
Rot. Bonds6

About 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79577540) has the molecular formula C16H22BrN3S and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79577540
Molecular FormulaC16H22BrN3S
Molecular Weight368.34 g/mol
Exact Mass367.07
IUPAC Name2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCCC1CCSc1ncccc1Br
InChIInChI=1S/C16H22BrN3S/c1-12(2)20-16(11-18)8-3-5-13(16)7-10-21-15-14(17)6-4-9-19-15/h4,6,9,12-13,20H,3,5,7-8,10H2,1-2H3
InChIKeyKGWLPGNBVMGAMS-UHFFFAOYSA-N
XLogP4.39
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-bromophenyl)sulfanylethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79578175
2-(2-phenylsulfanylethyl)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79575836
methyl 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(methylamino)cyclopentane-1-carboxylate
CID 79557139
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576841
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576433
2-[2-(2-methylsulfonylethylsulfanyl)ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79576591
2-[2-[cyclopropyl(propyl)amino]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79565740
1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile
CID 79576395
1-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpropan-2-amine
CID 64631646
ethyl 1-amino-2-[2-[(3-chloro-2-pyridinyl)sulfanyl]ethyl]cyclopentane-1-carboxylate
CID 79557657
1-(cyclopropylamino)-2-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile
CID 79576943
2-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577396

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79577540) is 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCCC1CCSc1ncccc1Br.
What is the InChIKey of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is KGWLPGNBVMGAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3S/c1-12(2)20-16(11-18)8-3-5-13(16)7-10-21-15-14(17)6-4-9-19-15/h4,6,9,12-13,20H,3,5,7-8,10H2,1-2H3.
What are the key properties of 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 368.34 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-2-pyridinyl)sulfanyl]ethyl]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79577540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).