4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide

C26H20FN5O3S — CID 166043557

IUPAC4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)c(F)c1
InChIInChI=1S/C26H20FN5O3S/c27-19-13-16(24(33)31-22-6-2-4-11-29-22)7-8-17(19)15-32-21(14-18-5-1-3-10-28-18)25(34)30-20-9-12-36-23(20)26(32)35/h1-13,21H,14-15H2,(H,30,34)(H,29,31,33)
InChIKeyQFHJWSOECQPMPE-UHFFFAOYSA-N
MW501.54 g/mol
LogP4.14
Rot. Bonds6

About 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide

4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 166043557) has the molecular formula C26H20FN5O3S and a molecular weight of 501.54 g/mol. Its IUPAC name is 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide
PubChem CID166043557
Molecular FormulaC26H20FN5O3S
Molecular Weight501.54 g/mol
Exact Mass501.13
IUPAC Name4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)c(F)c1
InChIInChI=1S/C26H20FN5O3S/c27-19-13-16(24(33)31-22-6-2-4-11-29-22)7-8-17(19)15-32-21(14-18-5-1-3-10-28-18)25(34)30-20-9-12-36-23(20)26(32)35/h1-13,21H,14-15H2,(H,30,34)(H,29,31,33)
InChIKeyQFHJWSOECQPMPE-UHFFFAOYSA-N
XLogP4.14
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

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CID 22099567
2-{2,4-dioxo-3-[(thiophen-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl}-N-(4-fluorophenyl)acetamide
CID 16010603
N-(2,5-dimethylphenyl)-2-{2,4-dioxo-3-[(thiophen-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl}acetamide
CID 16010611
difluoro(2-{[(2Z)-1-methyl-5-(2-{[5-({4-[4-(2-oxo-2-{10-oxo-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}ethyl)piperazin-1-yl]butyl}carbamoyl)pentyl]carbamoyl}ethyl)-2H-pyrrol-1-ium-2-ylidene]methyl}-5-(thiophen-2-yl)-1H-pyrrol-1-yl)boranuide
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CID 71458940
N-cyclopropyl-9-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-3-thia-9,13-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaene-4-carboxamide
CID 72725416

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide (CID 166043557) is 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3sccc3NC(=O)C2Cc2ccccn2)c(F)c1.
What is the InChIKey of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide?
The InChIKey is QFHJWSOECQPMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3S/c27-19-13-16(24(33)31-22-6-2-4-11-29-22)7-8-17(19)15-32-21(14-18-5-1-3-10-28-18)25(34)30-20-9-12-36-23(20)26(32)35/h1-13,21H,14-15H2,(H,30,34)(H,29,31,33).
What are the key properties of 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide?
4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 501.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-3-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 166043557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).