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

C30H25N5O3S — CID 176510090

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

5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-ylethyl]pyridine-3-carboxamide (PubChem CID 176510090) 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-4-ylethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-ylethyl]pyridine-3-carboxamide
• PubChem CID: 176510090
• Molecular Formula: C30H25N5O3S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.17
• IUPAC Name: 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-ylethyl]pyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1)c1ccncc1
• InChI: InChI=1S/C30H25N5O3S/c1-19(20-10-12-31-13-11-20)33-29(36)21-16-24(34-30(37)23-18-39-27-9-5-2-6-22(23)27)28(32-17-21)35-14-15-38-26-8-4-3-7-25(26)35/h2-13,16-19H,14-15H2,1H3,(H,33,36)(H,34,37)/t19-/m0/s1
• InChIKey: GPUZXHAMJWZPTQ-IBGZPJMESA-N
• XLogP: 5.97
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-4-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-4-ylethyl]pyridine-3-carboxamide (CID 176510090) is 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-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-4-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-4-ylethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cnc(N2CCOc3ccccc32)c(NC(=O)c2csc3ccccc23)c1)c1ccncc1.

What is the InChIKey of 5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-ylethyl]pyridine-3-carboxamide?

The InChIKey is GPUZXHAMJWZPTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H25N5O3S/c1-19(20-10-12-31-13-11-20)33-29(36)21-16-24(34-30(37)23-18-39-27-9-5-2-6-22(23)27)28(32-17-21)35-14-15-38-26-8-4-3-7-25(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-4-ylethyl]pyridine-3-carboxamide?

5-(1-benzothiophene-3-carbonylamino)-6-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[(1S)-1-pyridin-4-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-4-ylethyl]pyridine-3-carboxamide is sourced from PubChem (CID 176510090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).