2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

C21H25N5O5S — CID 135879178

IUPAC2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H25N5O5S/c1-14-20(15(2)31-24-14)32(29,30)26-12-10-25(11-13-26)19(27)9-5-8-18-22-17-7-4-3-6-16(17)21(28)23-18/h3-4,6-7H,5,8-13H2,1-2H3,(H,22,23,28)
InChIKeySEWMSEONTULJDX-UHFFFAOYSA-N
MW459.53 g/mol
LogP1.38
Rot. Bonds6

About 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one

2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (PubChem CID 135879178) has the molecular formula C21H25N5O5S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
PubChem CID135879178
Molecular FormulaC21H25N5O5S
Molecular Weight459.53 g/mol
Exact Mass459.16
IUPAC Name2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
SMILESCc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C21H25N5O5S/c1-14-20(15(2)31-24-14)32(29,30)26-12-10-25(11-13-26)19(27)9-5-8-18-22-17-7-4-3-6-16(17)21(28)23-18/h3-4,6-7H,5,8-13H2,1-2H3,(H,22,23,28)
InChIKeySEWMSEONTULJDX-UHFFFAOYSA-N
XLogP1.38
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[4-[4-(2,1-benzoxazol-3-yl)piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 136628924
2-[4-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135535633
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 18121547
2-[4-[(2S)-2-methylmorpholin-4-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135933709
2-(1,2-benzoxazol-3-yl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 9151385
2-[3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135781225
N-cyclopropyl-2-[4-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]piperazin-1-yl]propanamide
CID 137278349
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 26995914
2-[4-[4-(4-hydroxybenzoyl)piperidin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one
CID 135949295
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-quinolin-2-ylmethanone
CID 9150779
ethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutanoate
CID 9151213
2-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]-3H-quinazolin-4-one;hydrochloride
CID 137078552

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one (CID 135879178) is 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
The InChIKey is SEWMSEONTULJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5S/c1-14-20(15(2)31-24-14)32(29,30)26-12-10-25(11-13-26)19(27)9-5-8-18-22-17-7-4-3-6-16(17)21(28)23-18/h3-4,6-7H,5,8-13H2,1-2H3,(H,22,23,28).
What are the key properties of 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one?
2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one has a molecular weight of 459.53 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135879178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).