3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C28H27N5O3S — CID 25270094

IUPAC3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)c4cc5ccccc5s4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H27N5O3S/c1-36-21-6-7-22-18(14-21)8-13-33(28(35)31-22)20-9-11-32(12-10-20)26-16-23(29-17-30-26)27(34)25-15-19-4-2-3-5-24(19)37-25/h2-7,14-17,20H,8-13H2,1H3,(H,31,35)
InChIKeyIXXQCUMXRGKGGQ-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.99
Rot. Bonds5

About 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 25270094) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID25270094
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Name3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)c4cc5ccccc5s4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H27N5O3S/c1-36-21-6-7-22-18(14-21)8-13-33(28(35)31-22)20-9-11-32(12-10-20)26-16-23(29-17-30-26)27(34)25-15-19-4-2-3-5-24(19)37-25/h2-7,14-17,20H,8-13H2,1H3,(H,31,35)
InChIKeyIXXQCUMXRGKGGQ-UHFFFAOYSA-N
XLogP4.99
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylic acid
CID 58386616
3-[1-[6-(2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 42613299
3-[1-[6-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one;methane
CID 157164257
7-methoxy-3-[1-[6-(5-methyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386651
1-[6-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]-2,3-dihydroindole-5-carbonitrile
CID 42613596
3-[1-[6-(4-fluoro-3,5-dimethyl-2,3-dihydroindole-1-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386621
3-[1-[6-(8-fluoro-5-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 58386453
3-[1-[6-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 67339228
3-[1-[6-[1-[3-(3,3-difluoropyrrolidin-1-yl)propyl]indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 25269058
7-methoxy-3-[1-[6-(3-methyl-4-nitrosophenoxy)pyrimidin-4-yl]piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 87280969
5-cyano-2-[4-(7-methoxy-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 58386480
3-[1-[6-[6-fluoro-1-(3-pyrrolidin-1-ylpropyl)indole-3-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 25267626

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 25270094) is 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)c4cc5ccccc5s4)ncn3)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is IXXQCUMXRGKGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c1-36-21-6-7-22-18(14-21)8-13-33(28(35)31-22)20-9-11-32(12-10-20)26-16-23(29-17-30-26)27(34)25-15-19-4-2-3-5-24(19)37-25/h2-7,14-17,20H,8-13H2,1H3,(H,31,35).
What are the key properties of 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 513.62 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-(1-benzothiophene-2-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 25270094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).