N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine

C14H16BrN3OS — CID 66039692

IUPACN-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
SMILESBrc1ccc(SCc2noc(CCNC3CC3)n2)cc1
InChIInChI=1S/C14H16BrN3OS/c15-10-1-5-12(6-2-10)20-9-13-17-14(19-18-13)7-8-16-11-3-4-11/h1-2,5-6,11,16H,3-4,7-9H2
InChIKeyVNDDTKNWCCJMIZ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.42
Rot. Bonds7

About N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine

N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine (PubChem CID 66039692) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
PubChem CID66039692
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC NameN-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
SMILESBrc1ccc(SCc2noc(CCNC3CC3)n2)cc1
InChIInChI=1S/C14H16BrN3OS/c15-10-1-5-12(6-2-10)20-9-13-17-14(19-18-13)7-8-16-11-3-4-11/h1-2,5-6,11,16H,3-4,7-9H2
InChIKeyVNDDTKNWCCJMIZ-UHFFFAOYSA-N
XLogP3.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66039933
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66039444
N-[2-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]cyclopropanamine
CID 60837903
N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 66037079
N-[[3-[(5-propyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66348293
N-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 79078144
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 66056524
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66054352
cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323426
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine?
The IUPAC name of N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine (CID 66039692) is N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine.
What is the SMILES notation for N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine?
The canonical SMILES for N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine is Brc1ccc(SCc2noc(CCNC3CC3)n2)cc1.
What is the InChIKey of N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine?
The InChIKey is VNDDTKNWCCJMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c15-10-1-5-12(6-2-10)20-9-13-17-14(19-18-13)7-8-16-11-3-4-11/h1-2,5-6,11,16H,3-4,7-9H2.
What are the key properties of N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine?
N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine has a molecular weight of 354.27 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine is sourced from PubChem (CID 66039692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).