3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one

C21H24N4O4S — CID 126941709

IUPAC3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
SMILESO=c1cc(C2CC2)ncn1CC1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C21H24N4O4S/c26-21-11-18(16-5-6-16)22-14-24(21)12-15-7-9-25(10-8-15)30(27,28)13-19-17-3-1-2-4-20(17)29-23-19/h1-4,11,14-16H,5-10,12-13H2
InChIKeyMXAJERCDMSEQJN-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.50
Rot. Bonds6

About 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one

3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one (PubChem CID 126941709) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
PubChem CID126941709
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one
SMILESO=c1cc(C2CC2)ncn1CC1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1
InChIInChI=1S/C21H24N4O4S/c26-21-11-18(16-5-6-16)22-14-24(21)12-15-7-9-25(10-8-15)30(27,28)13-19-17-3-1-2-4-20(17)29-23-19/h1-4,11,14-16H,5-10,12-13H2
InChIKeyMXAJERCDMSEQJN-UHFFFAOYSA-N
XLogP2.50
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 120875021
(3R)-1-(1,2-benzoxazol-3-ylmethylsulfonyl)pyrrolidin-3-amine;hydrochloride
CID 120874490
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
methyl 1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidine-4-carboxylate
CID 90624414
N-[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 126887251
2-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)azetidin-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126928252
6-cyclopropyl-3-[[1-[2-(2-oxo-1-pyridinyl)ethyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941774
6-cyclopropyl-3-[(1-pyrido[2,3-d]pyrimidin-4-ylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 126941964
7-(1,2-benzoxazol-3-ylmethylsulfonyl)-3-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999594
6-cyclopropyl-3-[[1-(1H-imidazol-5-ylsulfonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126941621
1-(1,2-benzoxazol-3-ylmethylsulfonyl)-N-methylpiperidin-3-amine;hydrochloride
CID 120875946
2-[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 99819838

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one?
The IUPAC name of 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one (CID 126941709) is 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one is O=c1cc(C2CC2)ncn1CC1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1.
What is the InChIKey of 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one?
The InChIKey is MXAJERCDMSEQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c26-21-11-18(16-5-6-16)22-14-24(21)12-15-7-9-25(10-8-15)30(27,28)13-19-17-3-1-2-4-20(17)29-23-19/h1-4,11,14-16H,5-10,12-13H2.
What are the key properties of 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one?
3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one has a molecular weight of 428.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,2-benzoxazol-3-ylmethylsulfonyl)piperidin-4-yl]methyl]-6-cyclopropylpyrimidin-4-one is sourced from PubChem (CID 126941709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).