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

C14H15N5OS — CID 99857185

IUPACN-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide
SMILESCCc1cnc([C@H](C)NC(=O)c2cccc3n[nH]nc23)s1
InChIInChI=1S/C14H15N5OS/c1-3-9-7-15-14(21-9)8(2)16-13(20)10-5-4-6-11-12(10)18-19-17-11/h4-8H,3H2,1-2H3,(H,16,20)(H,17,18,19)/t8-/m0/s1
InChIKeyFHKRJMRNRDEWEE-QMMMGPOBSA-N
MW301.38 g/mol
LogP2.47
Rot. Bonds4

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

N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide (PubChem CID 99857185) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide
PubChem CID99857185
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC NameN-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide
SMILESCCc1cnc([C@H](C)NC(=O)c2cccc3n[nH]nc23)s1
InChIInChI=1S/C14H15N5OS/c1-3-9-7-15-14(21-9)8(2)16-13(20)10-5-4-6-11-12(10)18-19-17-11/h4-8H,3H2,1-2H3,(H,16,20)(H,17,18,19)/t8-/m0/s1
InChIKeyFHKRJMRNRDEWEE-QMMMGPOBSA-N
XLogP2.47
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide (CID 99857185) is N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide is CCc1cnc([C@H](C)NC(=O)c2cccc3n[nH]nc23)s1.
What is the InChIKey of N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide?
The InChIKey is FHKRJMRNRDEWEE-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-3-9-7-15-14(21-9)8(2)16-13(20)10-5-4-6-11-12(10)18-19-17-11/h4-8H,3H2,1-2H3,(H,16,20)(H,17,18,19)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide?
N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide has a molecular weight of 301.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2H-benzotriazole-4-carboxamide is sourced from PubChem (CID 99857185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).