tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate

C23H27N7O3 — CID 55636525

IUPACtert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C23H27N7O3/c1-23(2,3)33-22(32)24-18-9-7-8-17(16-18)20(31)28-12-14-29(15-13-28)21-25-26-27-30(21)19-10-5-4-6-11-19/h4-11,16H,12-15H2,1-3H3,(H,24,32)
InChIKeyBVQYSJNULZCFNK-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate

tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate (PubChem CID 55636525) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate
PubChem CID55636525
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Nametert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIInChI=1S/C23H27N7O3/c1-23(2,3)33-22(32)24-18-9-7-8-17(16-18)20(31)28-12-14-29(15-13-28)21-25-26-27-30(21)19-10-5-4-6-11-19/h4-11,16H,12-15H2,1-3H3,(H,24,32)
InChIKeyBVQYSJNULZCFNK-UHFFFAOYSA-N
XLogP2.97
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[3-(pyrrolidine-1-carbonyl)phenyl]carbamate
CID 24540087
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CID 9272112
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219
(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46600708
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tert-butyl N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]carbamate
CID 60559054
tert-butyl N-[3-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 56534026
N-(4-methylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 134790678
tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
CID 35368095
tert-butyl N-[3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]carbamate
CID 55532756
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)piperidine-1-carbonyl]phenyl]carbamate
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tert-butyl N-[3-(2-phenylmorpholine-4-carbonyl)phenyl]carbamate
CID 134039996

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate (CID 55636525) is tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)c1.
What is the InChIKey of tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate?
The InChIKey is BVQYSJNULZCFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-23(2,3)33-22(32)24-18-9-7-8-17(16-18)20(31)28-12-14-29(15-13-28)21-25-26-27-30(21)19-10-5-4-6-11-19/h4-11,16H,12-15H2,1-3H3,(H,24,32).
What are the key properties of tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate?
tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate has a molecular weight of 449.52 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 55636525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).