2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

C26H23FN4O4S — CID 11352664

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H23FN4O4S/c27-18-10-11-20(22(16-18)31-12-14-36(34,35)15-13-31)25(32)30-24-26(33)28-21-9-5-4-8-19(21)23(29-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,28,33)(H,30,32)/t24-/m1/s1
InChIKeyPPSRSVPOTATHTE-XMMPIXPASA-N
MW506.56 g/mol
LogP2.61
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 11352664) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
PubChem CID11352664
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
SMILESO=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CCS(=O)(=O)CC1
InChIInChI=1S/C26H23FN4O4S/c27-18-10-11-20(22(16-18)31-12-14-36(34,35)15-13-31)25(32)30-24-26(33)28-21-9-5-4-8-19(21)23(29-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,28,33)(H,30,32)/t24-/m1/s1
InChIKeyPPSRSVPOTATHTE-XMMPIXPASA-N
XLogP2.61
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide with MolForge

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Related Compounds

4-cyano-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-piperidin-1-ylbenzamide
CID 68804463
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
N-[5-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxybenzamide
CID 11524210
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)naphthalene-1-carboxamide
CID 14208215
(5-fluoro-3-morpholin-4-ylpyridine-2-carbonyl)-[[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoylamino]azanium
CID 142553003
4-fluoro-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzohydrazide
CID 142743863
3-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]naphthalene-2-carboxamide
CID 5279187
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid;N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 66755497
2-methoxy-4-methylsulfonyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)benzamide
CID 5279174
1-[[3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 135306740

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide (CID 11352664) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide is O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
The InChIKey is PPSRSVPOTATHTE-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23FN4O4S/c27-18-10-11-20(22(16-18)31-12-14-36(34,35)15-13-31)25(32)30-24-26(33)28-21-9-5-4-8-19(21)23(29-24)17-6-2-1-3-7-17/h1-11,16,24H,12-15H2,(H,28,33)(H,30,32)/t24-/m1/s1.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 506.56 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-4-fluoro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 11352664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).