N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide

C17H21N5OS — CID 47024500

IUPACN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCC(c3ccsc3)N(C)C)ccc21
InChIInChI=1S/C17H21N5OS/c1-4-22-15-6-5-12(9-14(15)19-20-22)17(23)18-10-16(21(2)3)13-7-8-24-11-13/h5-9,11,16H,4,10H2,1-3H3,(H,18,23)
InChIKeyIKIWVKXXGIUZIK-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide

N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 47024500) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID47024500
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC NameN-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCC(c3ccsc3)N(C)C)ccc21
InChIInChI=1S/C17H21N5OS/c1-4-22-15-6-5-12(9-14(15)19-20-22)17(23)18-10-16(21(2)3)13-7-8-24-11-13/h5-9,11,16H,4,10H2,1-3H3,(H,18,23)
InChIKeyIKIWVKXXGIUZIK-UHFFFAOYSA-N
XLogP2.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}benzamide
CID 46861528
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}thiophene-2-Carboxamide
CID 46861527
ML300-based SC inhibitor 10
CID 156027211
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
CID 46861522
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783
2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
CID 166629211
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-(4-acetamidophenyl)acetamido]-N-tert-butyl-2-(thiophen-3-yl)acetamide
CID 45382022
acs.jmedchem.1c00409_ST.454
CID 45382031

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide (CID 47024500) is N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCC(c3ccsc3)N(C)C)ccc21.
What is the InChIKey of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is IKIWVKXXGIUZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-4-22-15-6-5-12(9-14(15)19-20-22)17(23)18-10-16(21(2)3)13-7-8-24-11-13/h5-9,11,16H,4,10H2,1-3H3,(H,18,23).
What are the key properties of N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide?
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 343.46 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 47024500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).