N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide

C21H21N5O2S — CID 42896285

IUPACN-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CC3CCCO3)c3nc4ccccc4s3)ccc21
InChIInChI=1S/C21H21N5O2S/c1-2-26-18-10-9-14(12-17(18)23-24-26)20(27)25(13-15-6-5-11-28-15)21-22-16-7-3-4-8-19(16)29-21/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3
InChIKeyUZYDVXZPMHTKES-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.89
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide (PubChem CID 42896285) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide
PubChem CID42896285
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)N(CC3CCCO3)c3nc4ccccc4s3)ccc21
InChIInChI=1S/C21H21N5O2S/c1-2-26-18-10-9-14(12-17(18)23-24-26)20(27)25(13-15-6-5-11-28-15)21-22-16-7-3-4-8-19(16)29-21/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3
InChIKeyUZYDVXZPMHTKES-UHFFFAOYSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-6-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 31111341
N-(1,3-benzothiazol-2-yl)-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8780893
N-(1,3-benzothiazol-2-yl)-5-bromo-N-[[(2R)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 35770337
N-(1,3-benzothiazol-2-yl)-3-cyano-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780852
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 42589892
N-(1,3-benzothiazol-2-yl)-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 4885151
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8780902
N-(1,3-benzothiazol-2-yl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 55623834
N-(1,3-benzothiazol-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 26115916
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7830890
3-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 41167603
N-(1,3-benzothiazol-2-yl)-4-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47061565

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide (CID 42896285) is N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)N(CC3CCCO3)c3nc4ccccc4s3)ccc21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide?
The InChIKey is UZYDVXZPMHTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-2-26-18-10-9-14(12-17(18)23-24-26)20(27)25(13-15-6-5-11-28-15)21-22-16-7-3-4-8-19(16)29-21/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-ethyl-N-(oxolan-2-ylmethyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 42896285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).