5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide

C31H25N5O3S — CID 176510067

IUPAC5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide
SMILESO=C(NC1(c2cccnc2)CC1)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1
InChIInChI=1S/C31H25N5O3S/c37-29(35-31(11-12-31)21-6-5-13-32-18-21)20-16-24(34-30(38)23-19-40-27-10-4-1-7-22(23)27)28(33-17-20)36-14-15-39-26-9-3-2-8-25(26)36/h1-10,13,16-19H,11-12,14-15H2,(H,34,38)(H,35,37)
InChIKeyDLVOGBRAGZAZFV-UHFFFAOYSA-N
MW547.64 g/mol
LogP5.89
Rot. Bonds6

About 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide

5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide (PubChem CID 176510067) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide
PubChem CID176510067
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC Name5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide
SMILESO=C(NC1(c2cccnc2)CC1)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1
InChIInChI=1S/C31H25N5O3S/c37-29(35-31(11-12-31)21-6-5-13-32-18-21)20-16-24(34-30(38)23-19-40-27-10-4-1-7-22(23)27)28(33-17-20)36-14-15-39-26-9-3-2-8-25(26)36/h1-10,13,16-19H,11-12,14-15H2,(H,34,38)(H,35,37)
InChIKeyDLVOGBRAGZAZFV-UHFFFAOYSA-N
XLogP5.89
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-ylethyl]pyridine-3-carboxamide
CID 176510090
5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide
CID 167512183
6-[(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-5-(1-benzothiophene-3-carbonylamino)-N-methylpyridine-3-carboxamide
CID 176510283
5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide
CID 176510281
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 176510239
4-(4-fluorophenyl)-N-[1-(4-methylsulfinylphenyl)cyclopropyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxamide
CID 134253984
4-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 90715593
5-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(oxan-3-ylmethyl)pyridine-3-carboxamide
CID 167512078
6-methyl-5-[(1-pyridin-3-ylcyclopentyl)carbamoyl]pyridine-3-carboxylic acid
CID 166291101
N-(3-methyl-2-pyridinyl)-1-benzothiophene-3-carboxamide
CID 25343168
N-(2,4-dimorpholin-4-ylphenyl)pyridine-3-carboxamide
CID 24676967
5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512110

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide?
The IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide (CID 176510067) is 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide?
The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide is O=C(NC1(c2cccnc2)CC1)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1.
What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide?
The InChIKey is DLVOGBRAGZAZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/c37-29(35-31(11-12-31)21-6-5-13-32-18-21)20-16-24(34-30(38)23-19-40-27-10-4-1-7-22(23)27)28(33-17-20)36-14-15-39-26-9-3-2-8-25(26)36/h1-10,13,16-19H,11-12,14-15H2,(H,34,38)(H,35,37).
What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide?
5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide is sourced from PubChem (CID 176510067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).