N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine

C17H20N2S2 — CID 62699797

IUPACN-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1sc(-c2csc3ccccc23)nc1C
InChIInChI=1S/C17H20N2S2/c1-4-9-18-11(2)16-12(3)19-17(21-16)14-10-20-15-8-6-5-7-13(14)15/h5-8,10-11,18H,4,9H2,1-3H3
InChIKeyIMQRSGKLXOOOMT-UHFFFAOYSA-N
MW316.50 g/mol
LogP5.39
Rot. Bonds5

About N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine

N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine (PubChem CID 62699797) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
PubChem CID62699797
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC NameN-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1sc(-c2csc3ccccc23)nc1C
InChIInChI=1S/C17H20N2S2/c1-4-9-18-11(2)16-12(3)19-17(21-16)14-10-20-15-8-6-5-7-13(14)15/h5-8,10-11,18H,4,9H2,1-3H3
InChIKeyIMQRSGKLXOOOMT-UHFFFAOYSA-N
XLogP5.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.50
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]acetamide
CID 49789406
N-[[4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-(3-fluorophenyl)methyl]acetamide
CID 46943081
N-[(6-thiophen-3-ylthieno[2,3-b]pyridin-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 25217131
3-(Benzo[D]thiazol-2-YL)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-C]pyridin-2-amine
CID 46925866
2-(4,5,6,7-Tetrahydrothieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole
CID 46925878
4-(1,3-benzothiazol-2-yl)-N-(thien-2-ylmethyl)aniline
CID 699457
US11608337, Example 27
CID 132085822
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine
CID 110221989
1-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[(6-methyl-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine;hydrochloride
CID 118741849
2-(6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-1,3-benzothiazole
CID 49852782
Methyl[1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethyl]amine
CID 61287612
[2-(2-Methyl-1H-indol-3-yl)ethyl][(thiophen-2-yl)methyl]amine
CID 2049804

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine (CID 62699797) is N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1sc(-c2csc3ccccc23)nc1C.
What is the InChIKey of N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
The InChIKey is IMQRSGKLXOOOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-4-9-18-11(2)16-12(3)19-17(21-16)14-10-20-15-8-6-5-7-13(14)15/h5-8,10-11,18H,4,9H2,1-3H3.
What are the key properties of N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine?
N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine has a molecular weight of 316.50 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1-benzothiophen-3-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 62699797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).