[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

C24H25N7O2S — CID 46412577

IUPAC[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C24H25N7O2S/c1-17-21(18(2)33-26-17)16-34-22-11-7-6-10-20(22)23(32)29-12-14-30(15-13-29)24-25-27-28-31(24)19-8-4-3-5-9-19/h3-11H,12-16H2,1-2H3
InChIKeyQGGFCALEIAJYTF-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.52
Rot. Bonds6

About [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (PubChem CID 46412577) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
PubChem CID46412577
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESCc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C24H25N7O2S/c1-17-21(18(2)33-26-17)16-34-22-11-7-6-10-20(22)23(32)29-12-14-30(15-13-29)24-25-27-28-31(24)19-8-4-3-5-9-19/h3-11H,12-16H2,1-2H3
InChIKeyQGGFCALEIAJYTF-UHFFFAOYSA-N
XLogP3.52
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-aminopiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 119375601
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562671
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 34652588
(3-methyl-1,2-oxazol-5-yl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 43073604
(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 2243329
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 120817912
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]methanone
CID 34858657
3,5-dimethyl-N-[(2S)-1-oxo-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-2-yl]-1,2-oxazole-4-sulfonamide
CID 37045713
(4-methylpiperidin-1-yl)-[2-[(1-phenyltetrazol-5-yl)methylsulfanyl]phenyl]methanone
CID 51217205
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541145
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808
7-[[4-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoyl]piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 43045484

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (CID 46412577) is [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is QGGFCALEIAJYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-17-21(18(2)33-26-17)16-34-22-11-7-6-10-20(22)23(32)29-12-14-30(15-13-29)24-25-27-28-31(24)19-8-4-3-5-9-19/h3-11H,12-16H2,1-2H3.
What are the key properties of [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 475.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46412577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).