2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone

C24H26N6O — CID 95060371

IUPAC2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1ccc([C@@H]2C=C(c3ccccc3)N(CC(=O)N3CCCCC3)c3nnnn32)cc1
InChIInChI=1S/C24H26N6O/c1-18-10-12-20(13-11-18)22-16-21(19-8-4-2-5-9-19)29(24-25-26-27-30(22)24)17-23(31)28-14-6-3-7-15-28/h2,4-5,8-13,16,22H,3,6-7,14-15,17H2,1H3/t22-/m0/s1
InChIKeyULORHVZQCBXTDE-QFIPXVFZSA-N
MW414.51 g/mol
LogP3.44
Rot. Bonds4

About 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone

2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone (PubChem CID 95060371) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
PubChem CID95060371
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
SMILESCc1ccc([C@@H]2C=C(c3ccccc3)N(CC(=O)N3CCCCC3)c3nnnn32)cc1
InChIInChI=1S/C24H26N6O/c1-18-10-12-20(13-11-18)22-16-21(19-8-4-2-5-9-19)29(24-25-26-27-30(22)24)17-23(31)28-14-6-3-7-15-28/h2,4-5,8-13,16,22H,3,6-7,14-15,17H2,1H3/t22-/m0/s1
InChIKeyULORHVZQCBXTDE-QFIPXVFZSA-N
XLogP3.44
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(7R)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060131
2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046539
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 53046460
2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046425
2-[7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 53214294
2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046537
2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 95060279
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(7R)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 95060283
N-benzyl-2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 53046433
2-[(7R)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 95060429
N-(3-chlorophenyl)-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 95060394
N-(2-ethoxyphenyl)-2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 95060413

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone (CID 95060371) is 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone is Cc1ccc([C@@H]2C=C(c3ccccc3)N(CC(=O)N3CCCCC3)c3nnnn32)cc1.
What is the InChIKey of 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone?
The InChIKey is ULORHVZQCBXTDE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N6O/c1-18-10-12-20(13-11-18)22-16-21(19-8-4-2-5-9-19)29(24-25-26-27-30(22)24)17-23(31)28-14-6-3-7-15-28/h2,4-5,8-13,16,22H,3,6-7,14-15,17H2,1H3/t22-/m0/s1.
What are the key properties of 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone?
2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone has a molecular weight of 414.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 95060371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).