[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate

C22H27N5O3 — CID 122505843

IUPAC[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate
SMILESCc1ccc(-c2cc(OC(=O)NC(C)[C@H](C)O)cc(-n3nnnc3C(C)C)c2)cc1
InChIInChI=1S/C22H27N5O3/c1-13(2)21-24-25-26-27(21)19-10-18(17-8-6-14(3)7-9-17)11-20(12-19)30-22(29)23-15(4)16(5)28/h6-13,15-16,28H,1-5H3,(H,23,29)/t15?,16-/m0/s1
InChIKeyZHRGCPYCDSUFLT-LYKKTTPLSA-N
MW409.49 g/mol
LogP3.62
Rot. Bonds6

About [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate

[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate (PubChem CID 122505843) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate
PubChem CID122505843
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate
SMILESCc1ccc(-c2cc(OC(=O)NC(C)[C@H](C)O)cc(-n3nnnc3C(C)C)c2)cc1
InChIInChI=1S/C22H27N5O3/c1-13(2)21-24-25-26-27(21)19-10-18(17-8-6-14(3)7-9-17)11-20(12-19)30-22(29)23-15(4)16(5)28/h6-13,15-16,28H,1-5H3,(H,23,29)/t15?,16-/m0/s1
InChIKeyZHRGCPYCDSUFLT-LYKKTTPLSA-N
XLogP3.62
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate?
The IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate (CID 122505843) is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate?
The canonical SMILES for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate is Cc1ccc(-c2cc(OC(=O)NC(C)[C@H](C)O)cc(-n3nnnc3C(C)C)c2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate?
The InChIKey is ZHRGCPYCDSUFLT-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-13(2)21-24-25-26-27(21)19-10-18(17-8-6-14(3)7-9-17)11-20(12-19)30-22(29)23-15(4)16(5)28/h6-13,15-16,28H,1-5H3,(H,23,29)/t15?,16-/m0/s1.
What are the key properties of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate?
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-[(3S)-3-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 122505843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).