1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride

C18H22ClN3S2 — CID 118741849

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride
SMILESCc1cccc(CNC(Cc2ccsc2)c2nc(C)c(C)s2)n1.Cl
InChIInChI=1S/C18H21N3S2.ClH/c1-12-5-4-6-16(20-12)10-19-17(9-15-7-8-22-11-15)18-21-13(2)14(3)23-18;/h4-8,11,17,19H,9-10H2,1-3H3;1H
InChIKeyDTPPDGKQWDYPSV-UHFFFAOYSA-N
MW379.98 g/mol
LogP5.02
Rot. Bonds6

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride

1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride (PubChem CID 118741849) has the molecular formula C18H22ClN3S2 and a molecular weight of 379.98 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride
PubChem CID118741849
Molecular FormulaC18H22ClN3S2
Molecular Weight379.98 g/mol
Exact Mass379.09
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride
SMILESCc1cccc(CNC(Cc2ccsc2)c2nc(C)c(C)s2)n1.Cl
InChIInChI=1S/C18H21N3S2.ClH/c1-12-5-4-6-16(20-12)10-19-17(9-15-7-8-22-11-15)18-21-13(2)14(3)23-18;/h4-8,11,17,19H,9-10H2,1-3H3;1H
InChIKeyDTPPDGKQWDYPSV-UHFFFAOYSA-N
XLogP5.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.98
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride (CID 118741849) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride is Cc1cccc(CNC(Cc2ccsc2)c2nc(C)c(C)s2)n1.Cl.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride?
The InChIKey is DTPPDGKQWDYPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S2.ClH/c1-12-5-4-6-16(20-12)10-19-17(9-15-7-8-22-11-15)18-21-13(2)14(3)23-18;/h4-8,11,17,19H,9-10H2,1-3H3;1H.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride has a molecular weight of 379.98 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride is sourced from PubChem (CID 118741849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).