N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide

C14H15N5OS — CID 77086170

IUPACN-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESCc1ncsc1CCCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H15N5OS/c1-9-13(21-8-16-9)3-2-6-15-14(20)10-4-5-11-12(7-10)18-19-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,20)(H,17,18,19)
InChIKeyZLMDQFVPVLZFLF-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.09
Rot. Bonds5

About N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide

N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide (PubChem CID 77086170) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide
PubChem CID77086170
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC NameN-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide
SMILESCc1ncsc1CCCNC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C14H15N5OS/c1-9-13(21-8-16-9)3-2-6-15-14(20)10-4-5-11-12(7-10)18-19-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,20)(H,17,18,19)
InChIKeyZLMDQFVPVLZFLF-UHFFFAOYSA-N
XLogP2.09
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide
CID 45137729
N-[5-(2-aminoanilino)-5-oxopentyl]-1,3-benzothiazole-6-carboxamide
CID 45138045
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
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
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1,3-benzothiazole-6-carboxamide
CID 57523299
N-[(3S)-1-ethylpyrrolidin-3-yl]-1,3-benzothiazole-6-carboxamide
CID 57523305
2H-benzotriazol-5-yl-[3-(4-ethyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 72135926
N-Propylbenzo[d]thiazole-6-carboxamide
CID 2461237
N-(thiophen-2-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 4561886
N-((4-methyl-2-(o-tolyl)thiazol-5-yl)methyl)-1H-benzo[d][1,2,3]triazole-5-carboxamide
CID 71795491

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide (CID 77086170) is N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide is Cc1ncsc1CCCNC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide?
The InChIKey is ZLMDQFVPVLZFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9-13(21-8-16-9)3-2-6-15-14(20)10-4-5-11-12(7-10)18-19-17-11/h4-5,7-8H,2-3,6H2,1H3,(H,15,20)(H,17,18,19).
What are the key properties of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide?
N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide has a molecular weight of 301.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 77086170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).