N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine

C14H14ClN3OS — CID 105186994

IUPACN-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnsn1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H14ClN3OS/c1-2-6-16-13(11-8-17-20-18-11)12-7-9-4-3-5-10(15)14(9)19-12/h3-5,7-8,13,16H,2,6H2,1H3
InChIKeyLXJPRMQSRKGEDU-UHFFFAOYSA-N
MW307.81 g/mol
LogP4.03
Rot. Bonds5

About N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine

N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine (PubChem CID 105186994) has the molecular formula C14H14ClN3OS and a molecular weight of 307.81 g/mol. Its IUPAC name is N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
PubChem CID105186994
Molecular FormulaC14H14ClN3OS
Molecular Weight307.81 g/mol
Exact Mass307.05
IUPAC NameN-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cnsn1)c1cc2cccc(Cl)c2o1
InChIInChI=1S/C14H14ClN3OS/c1-2-6-16-13(11-8-17-20-18-11)12-7-9-4-3-5-10(15)14(9)19-12/h3-5,7-8,13,16H,2,6H2,1H3
InChIKeyLXJPRMQSRKGEDU-UHFFFAOYSA-N
XLogP4.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-fluoro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105186506
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977704
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 114729059
1-(7-chloro-1-benzofuran-2-yl)-2-ethyl-N-propylbutan-1-amine
CID 105048645
1-(7-fluoro-1-benzofuran-2-yl)-N-methyl-1-(1,2,5-thiadiazol-3-yl)methanamine
CID 105186439
N-[(7-chloro-1-benzofuran-2-yl)-(thiadiazol-4-yl)methyl]ethanamine
CID 105186991
N-[1-(7-chloro-1-benzofuran-2-yl)-2,2,2-trifluoroethyl]propan-1-amine
CID 105048576
N-[1-(7-chloro-1-benzofuran-2-yl)-2-methylsulfanylethyl]propan-1-amine
CID 114728426
N-[naphthalen-2-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105141684
1-(7-chloro-1-benzofuran-2-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 114728053
N-[quinolin-3-yl(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine
CID 105097727
N-[1-(7-chloro-1-benzofuran-2-yl)-2-thiophen-2-ylethyl]propan-1-amine
CID 114728334

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine (CID 105186994) is N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine is CCCNC(c1cnsn1)c1cc2cccc(Cl)c2o1.
What is the InChIKey of N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine?
The InChIKey is LXJPRMQSRKGEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3OS/c1-2-6-16-13(11-8-17-20-18-11)12-7-9-4-3-5-10(15)14(9)19-12/h3-5,7-8,13,16H,2,6H2,1H3.
What are the key properties of N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine?
N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine has a molecular weight of 307.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1-benzofuran-2-yl)-(1,2,5-thiadiazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105186994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).