3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine

C14H16BrClN2S — CID 82774143

IUPAC3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine
SMILESCCC(N)(CC)c1nc(-c2ccc(Br)cc2Cl)cs1
InChIInChI=1S/C14H16BrClN2S/c1-3-14(17,4-2)13-18-12(8-19-13)10-6-5-9(15)7-11(10)16/h5-8H,3-4,17H2,1-2H3
InChIKeyMSKUONOOIVBDPG-UHFFFAOYSA-N
MW359.72 g/mol
LogP5.20
Rot. Bonds4

About 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine

3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine (PubChem CID 82774143) has the molecular formula C14H16BrClN2S and a molecular weight of 359.72 g/mol. Its IUPAC name is 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine.

Molecular Properties

Compound Name3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine
PubChem CID82774143
Molecular FormulaC14H16BrClN2S
Molecular Weight359.72 g/mol
Exact Mass357.99
IUPAC Name3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine
SMILESCCC(N)(CC)c1nc(-c2ccc(Br)cc2Cl)cs1
InChIInChI=1S/C14H16BrClN2S/c1-3-14(17,4-2)13-18-12(8-19-13)10-6-5-9(15)7-11(10)16/h5-8H,3-4,17H2,1-2H3
InChIKeyMSKUONOOIVBDPG-UHFFFAOYSA-N
XLogP5.20
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.72
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine?
The IUPAC name of 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine (CID 82774143) is 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine.
What is the SMILES notation for 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine?
The canonical SMILES for 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine is CCC(N)(CC)c1nc(-c2ccc(Br)cc2Cl)cs1.
What is the InChIKey of 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine?
The InChIKey is MSKUONOOIVBDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2S/c1-3-14(17,4-2)13-18-12(8-19-13)10-6-5-9(15)7-11(10)16/h5-8H,3-4,17H2,1-2H3.
What are the key properties of 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine?
3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine has a molecular weight of 359.72 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2-chlorophenyl)-1,3-thiazol-2-yl]pentan-3-amine is sourced from PubChem (CID 82774143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).