N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine

C16H23ClN2S2 — CID 43783015

IUPACN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCc1nc(C(C)(C)C)sc1C(C)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C16H23ClN2S2/c1-9(12-7-8-13(17)20-12)18-10(2)14-11(3)19-15(21-14)16(4,5)6/h7-10,18H,1-6H3
InChIKeyBMVXFUYBKGKUGM-UHFFFAOYSA-N
MW342.96 g/mol
LogP5.88
Rot. Bonds4

About N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 43783015) has the molecular formula C16H23ClN2S2 and a molecular weight of 342.96 g/mol. Its IUPAC name is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine
PubChem CID43783015
Molecular FormulaC16H23ClN2S2
Molecular Weight342.96 g/mol
Exact Mass342.10
IUPAC NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCc1nc(C(C)(C)C)sc1C(C)NC(C)c1ccc(Cl)s1
InChIInChI=1S/C16H23ClN2S2/c1-9(12-7-8-13(17)20-12)18-10(2)14-11(3)19-15(21-14)16(4,5)6/h7-10,18H,1-6H3
InChIKeyBMVXFUYBKGKUGM-UHFFFAOYSA-N
XLogP5.88
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.96
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyridin-2-ylethanamine
CID 43767328
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]butan-2-amine
CID 43756395
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4,4,4-trifluorobutan-2-amine
CID 104860317
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756145
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylpentan-3-amine
CID 61468852
(2S)-N-[(1R)-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97321988
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
CID 43762120
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61475019
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43781038
4-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]phenol
CID 43790441
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-6-methylheptan-2-amine
CID 43769276

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine (CID 43783015) is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine is Cc1nc(C(C)(C)C)sc1C(C)NC(C)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is BMVXFUYBKGKUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2S2/c1-9(12-7-8-13(17)20-12)18-10(2)14-11(3)19-15(21-14)16(4,5)6/h7-10,18H,1-6H3.
What are the key properties of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine?
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 342.96 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 43783015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).