4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine

C25H27N5O3S — CID 42875110

IUPAC4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCCCc1nc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C25H27N5O3S/c1-2-10-21-26-24(22-23(28-33-25(22)27-21)19-11-5-3-6-12-19)29-15-9-16-30(18-17-29)34(31,32)20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
InChIKeyAJXITPZVJVIXFR-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.14
Rot. Bonds6

About 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine

4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine (PubChem CID 42875110) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine
PubChem CID42875110
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine
SMILESCCCc1nc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)c2c(-c3ccccc3)noc2n1
InChIInChI=1S/C25H27N5O3S/c1-2-10-21-26-24(22-23(28-33-25(22)27-21)19-11-5-3-6-12-19)29-15-9-16-30(18-17-29)34(31,32)20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
InChIKeyAJXITPZVJVIXFR-UHFFFAOYSA-N
XLogP4.14
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine
CID 42875101
(3,5-dimethoxyphenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874921
(2-bromophenyl)-[4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 42874814
3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-propylpropanamide
CID 53115756
N-(2,6-dimethylphenyl)-4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 46076832
6-[(4-methylphenyl)methyl]-4-(4-naphthalen-2-ylsulfonyl-1,4-diazepan-1-yl)-3-pyridin-3-yl-[1,2]oxazolo[5,4-d]pyrimidine
CID 46077034
4-(3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 46076903
1,3-benzodioxol-5-yl-[4-(6-butyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42874924
4-(6-benzyl-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-N-butyl-1,4-diazepane-1-carboxamide
CID 46076934
2-methoxy-1-[4-[6-propyl-3-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 42687879
N-(2-fluorophenyl)-4-(3-naphthalen-2-yl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42875084
3-(3-phenyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)-N-(3-phenylpropyl)propanamide
CID 53115751

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine (CID 42875110) is 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine is CCCc1nc(N2CCCN(S(=O)(=O)c3ccccc3)CC2)c2c(-c3ccccc3)noc2n1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine?
The InChIKey is AJXITPZVJVIXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-2-10-21-26-24(22-23(28-33-25(22)27-21)19-11-5-3-6-12-19)29-15-9-16-30(18-17-29)34(31,32)20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3.
What are the key properties of 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine?
4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine has a molecular weight of 477.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-phenyl-6-propyl-[1,2]oxazolo[5,4-d]pyrimidine is sourced from PubChem (CID 42875110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).