2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide

C22H24N4O6S — CID 126417769

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H24N4O6S/c1-32-19-12-14(8-9-18(19)26-10-4-5-11-33(26,30)31)23-20(27)13-17-22(29)24-16-7-3-2-6-15(16)21(28)25-17/h2-3,6-9,12,17H,4-5,10-11,13H2,1H3,(H,23,27)(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyQKXQMQCHBWMWKW-KRWDZBQOSA-N
MW472.52 g/mol
LogP1.70
Rot. Bonds5

About 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide (PubChem CID 126417769) has the molecular formula C22H24N4O6S and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide
PubChem CID126417769
Molecular FormulaC22H24N4O6S
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H24N4O6S/c1-32-19-12-14(8-9-18(19)26-10-4-5-11-33(26,30)31)23-20(27)13-17-22(29)24-16-7-3-2-6-15(16)21(28)25-17/h2-3,6-9,12,17H,4-5,10-11,13H2,1H3,(H,23,27)(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyQKXQMQCHBWMWKW-KRWDZBQOSA-N
XLogP1.70
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]acetamide
CID 98207362
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]propanamide
CID 125433013
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 51836525
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 122131496
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229
N-(3-bromophenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51837600
N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-2-fluorobenzamide
CID 112505411
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 51837621
N-(3H-benzimidazol-5-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 99870916
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1-methylbenzimidazol-5-yl)acetamide
CID 71754800
N'-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-N-(2-hydroxypropyl)oxamide
CID 75269759

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide (CID 126417769) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide is COc1cc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)ccc1N1CCCCS1(=O)=O.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide?
The InChIKey is QKXQMQCHBWMWKW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O6S/c1-32-19-12-14(8-9-18(19)26-10-4-5-11-33(26,30)31)23-20(27)13-17-22(29)24-16-7-3-2-6-15(16)21(28)25-17/h2-3,6-9,12,17H,4-5,10-11,13H2,1H3,(H,23,27)(H,24,29)(H,25,28)/t17-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide has a molecular weight of 472.52 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]acetamide is sourced from PubChem (CID 126417769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).