N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide

C16H17N5OS — CID 51106288

IUPACN-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1nc2c(s1)CCCC2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H17N5OS/c22-16(10-5-6-11-13(9-10)20-21-19-11)17-8-7-15-18-12-3-1-2-4-14(12)23-15/h5-6,9H,1-4,7-8H2,(H,17,22)(H,19,20,21)
InChIKeyRJSOSDMYCUTMBH-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.27
Rot. Bonds4

About N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide

N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide (PubChem CID 51106288) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
PubChem CID51106288
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
SMILESO=C(NCCc1nc2c(s1)CCCC2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C16H17N5OS/c22-16(10-5-6-11-13(9-10)20-21-19-11)17-8-7-15-18-12-3-1-2-4-14(12)23-15/h5-6,9H,1-4,7-8H2,(H,17,22)(H,19,20,21)
InChIKeyRJSOSDMYCUTMBH-UHFFFAOYSA-N
XLogP2.27
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N,1-dimethylbenzotriazole-5-carboxamide
CID 166194965
1-ethyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzotriazole-5-carboxamide
CID 4824050
Benzo[c][1,2,5]thiadiazol-5-yl(4-((4-(4-fluorophenyl)thiazol-2-yl)methyl)piperazin-1-yl)methanone
CID 45502206
N-(2-(2-(4-fluorophenyl)thiazol-4-yl)ethyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 45568619
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-ethylbenzotriazole-5-carboxamide
CID 47024500
2H-benzotriazol-5-yl-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72135926
N-((4-methyl-2-(o-tolyl)thiazol-5-yl)methyl)-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 71795491
N-((2-(2-chlorophenyl)-4-methylthiazol-5-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 71795612
N-((1-(benzo[d]thiazol-2-yl)piperidin-4-yl)methyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 73167638
N-(2-(2-methylthiazol-4-yl)phenyl)benzo[c][1,2,5]thiadiazole-5-carboxamide
CID 73168660
N-(2-(2-methylthiazol-4-yl)phenyl)-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 73168680
N-((5-(thiophen-3-yl)pyridin-3-yl)methyl)-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 76151106

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide (CID 51106288) is N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide is O=C(NCCc1nc2c(s1)CCCC2)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is RJSOSDMYCUTMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c22-16(10-5-6-11-13(9-10)20-21-19-11)17-8-7-15-18-12-3-1-2-4-14(12)23-15/h5-6,9H,1-4,7-8H2,(H,17,22)(H,19,20,21).
What are the key properties of N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide?
N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 327.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 51106288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).