5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide

C30H25N5O3S — CID 167512183

IUPAC5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1)c1ccccn1
InChIInChI=1S/C30H25N5O3S/c1-19(23-9-6-7-13-31-23)33-29(36)20-16-24(34-30(37)22-18-39-27-12-5-2-8-21(22)27)28(32-17-20)35-14-15-38-26-11-4-3-10-25(26)35/h2-13,16-19H,14-15H2,1H3,(H,33,36)(H,34,37)/t19-/m0/s1
InChIKeyULXHYANQTLZOMQ-IBGZPJMESA-N
MW535.63 g/mol
LogP5.97
Rot. Bonds6

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

5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide (PubChem CID 167512183) has the molecular formula C30H25N5O3S and a molecular weight of 535.63 g/mol. Its IUPAC name is 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide
PubChem CID167512183
Molecular FormulaC30H25N5O3S
Molecular Weight535.63 g/mol
Exact Mass535.17
IUPAC Name5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1)c1ccccn1
InChIInChI=1S/C30H25N5O3S/c1-19(23-9-6-7-13-31-23)33-29(36)20-16-24(34-30(37)22-18-39-27-12-5-2-8-21(22)27)28(32-17-20)35-14-15-38-26-11-4-3-10-25(26)35/h2-13,16-19H,14-15H2,1H3,(H,33,36)(H,34,37)/t19-/m0/s1
InChIKeyULXHYANQTLZOMQ-IBGZPJMESA-N
XLogP5.97
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.97
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-(1-pyridin-3-ylcyclopropyl)pyridine-3-carboxamide
CID 176510067
N-[(1S)-1-pyridin-2-ylethyl]-1-benzothiophene-3-carboxamide
CID 25343199
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-(1-benzothiophene-3-carbonylamino)-6-(2-methylanilino)-N-(1-methylpyrrolidin-3-yl)pyridine-3-carboxamide
CID 176510239
5-amino-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(1,1-dioxothietan-3-yl)pyridine-3-carboxamide
CID 176510281
N-(3-methyl-2-pyridinyl)-1-benzothiophene-3-carboxamide
CID 25343168
4-amino-N-[(1S)-1-pyridin-2-ylethyl]benzamide
CID 81407597
N-[5-(3-methoxyazetidine-1-carbonyl)-2-(2-methylanilino)-3-pyridinyl]-1-benzothiophene-3-carboxamide
CID 176510216
5-(1-benzothiophene-3-carbonylamino)-N-(3-hydroxycyclopentyl)-6-(2-methylanilino)pyridine-3-carboxamide
CID 167512110
N-[(1S)-1-pyridin-2-ylethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999250
2-methyl-N-[(1S)-1-pyridin-2-ylethyl]-1,3-benzothiazole-6-carboxamide
CID 51599963

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide?
The IUPAC name of 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) is 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1)c1ccccn1.
What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide?
The InChIKey is ULXHYANQTLZOMQ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H25N5O3S/c1-19(23-9-6-7-13-31-23)33-29(36)20-16-24(34-30(37)22-18-39-27-12-5-2-8-21(22)27)28(32-17-20)35-14-15-38-26-11-4-3-10-25(26)35/h2-13,16-19H,14-15H2,1H3,(H,33,36)(H,34,37)/t19-/m0/s1.
What are the key properties of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide?
5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide has a molecular weight of 535.63 g/mol, XLogP of 5.97, 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-[(1S)-1-pyridin-2-ylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 167512183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).