N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide

C28H29N7O2 — CID 155538662

IUPACN-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide
SMILESCCCCN(c1nc2cc(NC(C)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7O2/c1-4-5-16-35(28-30-25-17-22(29-19(3)36)14-15-26(25)37-28)18(2)20-10-12-21(13-11-20)23-8-6-7-9-24(23)27-31-33-34-32-27/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,36)(H,31,32,33,34)/t18-/m1/s1
InChIKeyJEZROQYOPGEECH-GOSISDBHSA-N
MW495.59 g/mol
LogP6.00
Rot. Bonds9

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

N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 155538662) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide
PubChem CID155538662
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide
SMILESCCCCN(c1nc2cc(NC(C)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H29N7O2/c1-4-5-16-35(28-30-25-17-22(29-19(3)36)14-15-26(25)37-28)18(2)20-10-12-21(13-11-20)23-8-6-7-9-24(23)27-31-33-34-32-27/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,36)(H,31,32,33,34)/t18-/m1/s1
InChIKeyJEZROQYOPGEECH-GOSISDBHSA-N
XLogP6.00
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide (CID 155538662) is N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide is CCCCN(c1nc2cc(NC(C)=O)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is JEZROQYOPGEECH-GOSISDBHSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-4-5-16-35(28-30-25-17-22(29-19(3)36)14-15-26(25)37-28)18(2)20-10-12-21(13-11-20)23-8-6-7-9-24(23)27-31-33-34-32-27/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,36)(H,31,32,33,34)/t18-/m1/s1.
What are the key properties of N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide?
N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 495.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl-[(1R)-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]amino]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 155538662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).