2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide

C28H29N7O2 — CID 155548932

IUPAC2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2cc(CC(=O)NC)ccc2o1
InChIInChI=1S/C28H29N7O2/c1-3-4-15-35(28-30-24-16-20(17-26(36)29-2)11-14-25(24)37-28)18-19-9-12-21(13-10-19)22-7-5-6-8-23(22)27-31-33-34-32-27/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,29,36)(H,31,32,33,34)
InChIKeyNZJQCLYGUUIOPI-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.77
Rot. Bonds10

About 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide

2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide (PubChem CID 155548932) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide
PubChem CID155548932
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide
SMILESCCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2cc(CC(=O)NC)ccc2o1
InChIInChI=1S/C28H29N7O2/c1-3-4-15-35(28-30-24-16-20(17-26(36)29-2)11-14-25(24)37-28)18-19-9-12-21(13-10-19)22-7-5-6-8-23(22)27-31-33-34-32-27/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,29,36)(H,31,32,33,34)
InChIKeyNZJQCLYGUUIOPI-UHFFFAOYSA-N
XLogP4.77
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11294227
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide
CID 11316876
N-hydroxy-1,1-dimethyl-2-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3H-isoindole-4-carboxamide
CID 145961194
N-(2-cyclohexyl-1-phenylethyl)-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 10428758
2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
CID 21082237
2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[1-(5-fluoro-2,3-dihydroindol-1-yl)propan-2-yl]propanamide
CID 44566019
4-(7-(3,5-difluoro-4-(morpholinomethyl)phenyl)benzo[d]oxazol-2-ylamino)-N,2-dimethylbenzamide
CID 46865430
4-(7-(3,5-difluoro-4-(morpholinomethyl)phenyl)benzo[d]oxazol-2-ylamino)-N,N,2-trimethylbenzamide
CID 46865431
N,N,2-trimethyl-4-(7-(4-(morpholine-4-carbonyl)phenyl)benzo[d]oxazol-2-ylamino)benzamide
CID 46865657
4-(7-(3,5-difluoro-4-(morpholinomethyl)phenyl)benzo[d]oxazol-2-ylamino)-N-(3-(dimethylamino)propyl)-2-methylbenzamide
CID 46880785
N-(1-(3-(ethylamino)-4-methoxybenzyl)piperidin-4-yl)benzo[d]oxazol-2-amine
CID 46882708
2-(1,3-benzoxazol-2-yl)-N-hydroxy-1,3-dihydroisoindole-4-carboxamide
CID 145963476

Frequently Asked Questions

What is the IUPAC name of 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide (CID 155548932) is 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nc2cc(CC(=O)NC)ccc2o1.
What is the InChIKey of 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide?
The InChIKey is NZJQCLYGUUIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-3-4-15-35(28-30-24-16-20(17-26(36)29-2)11-14-25(24)37-28)18-19-9-12-21(13-10-19)22-7-5-6-8-23(22)27-31-33-34-32-27/h5-14,16H,3-4,15,17-18H2,1-2H3,(H,29,36)(H,31,32,33,34).
What are the key properties of 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide?
2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide has a molecular weight of 495.59 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1,3-benzoxazol-5-yl]-N-methylacetamide is sourced from PubChem (CID 155548932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).