N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine

C16H22ClN3S — CID 62412531

IUPACN-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN(C)Cc2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H22ClN3S/c1-12(2)18-8-16-19-15(11-21-16)10-20(3)9-13-4-6-14(17)7-5-13/h4-7,11-12,18H,8-10H2,1-3H3
InChIKeyKSBRIRLBIOCWGI-UHFFFAOYSA-N
MW323.89 g/mol
LogP3.93
Rot. Bonds7

About N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine

N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine (PubChem CID 62412531) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
PubChem CID62412531
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC NameN-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nc(CN(C)Cc2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H22ClN3S/c1-12(2)18-8-16-19-15(11-21-16)10-20(3)9-13-4-6-14(17)7-5-13/h4-7,11-12,18H,8-10H2,1-3H3
InChIKeyKSBRIRLBIOCWGI-UHFFFAOYSA-N
XLogP3.93
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[[(4-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62411292
N-[[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62463135
N-[[4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 81067747
1-[4-[[(4-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62412253
1-[4-[[benzyl(methyl)amino]methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
CID 62423104
N-[(4-ethyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 62544830
N-methyl-N-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]pentan-2-amine
CID 62434002
N-[[4-[[(4-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]ethanamine
CID 62412254
N,2-dimethyl-N-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]butan-2-amine
CID 63966979
1-methoxy-N-methyl-N-[[2-[(propan-2-ylamino)methyl]-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 55074026
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methyl-methylamino]ethanol
CID 110891359
N-[[4-[[(4-bromophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 62412429

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine (CID 62412531) is N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nc(CN(C)Cc2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
The InChIKey is KSBRIRLBIOCWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-12(2)18-8-16-19-15(11-21-16)10-20(3)9-13-4-6-14(17)7-5-13/h4-7,11-12,18H,8-10H2,1-3H3.
What are the key properties of N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine?
N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine has a molecular weight of 323.89 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(4-chlorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62412531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).