(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H22N4O5S2 — CID 100713313

IUPAC(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)s2)cc1
InChIInChI=1S/C25H22N4O5S2/c1-33-19-13-11-18(12-14-19)24-27-28-25(35-24)26-23(30)22-15-29(20-9-5-6-10-21(20)34-22)36(31,32)16-17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,28,30)/t22-/m1/s1
InChIKeyPVXVUNSHQNSYRE-JOCHJYFZSA-N
MW522.61 g/mol
LogP3.95
Rot. Bonds7

About (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100713313) has the molecular formula C25H22N4O5S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100713313
Molecular FormulaC25H22N4O5S2
Molecular Weight522.61 g/mol
Exact Mass522.10
IUPAC Name(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCOc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)s2)cc1
InChIInChI=1S/C25H22N4O5S2/c1-33-19-13-11-18(12-14-19)24-27-28-25(35-24)26-23(30)22-15-29(20-9-5-6-10-21(20)34-22)36(31,32)16-17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,28,30)/t22-/m1/s1
InChIKeyPVXVUNSHQNSYRE-JOCHJYFZSA-N
XLogP3.95
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide 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

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199209
(2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100629724
methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210792
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057220
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100694068
4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162938
(2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100652295
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100596464
(2S)-4-benzylsulfonyl-N-[(1S)-1-(4-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28636987
4-(4-methoxyphenyl)sulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187315
(2S)-4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100593093
methyl 2-[[(2S)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-4,5-dimethoxybenzoate
CID 98054372

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100713313) is (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(=O)(=O)Cc4ccccc4)c4ccccc4O3)s2)cc1.
What is the InChIKey of (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is PVXVUNSHQNSYRE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22N4O5S2/c1-33-19-13-11-18(12-14-19)24-27-28-25(35-24)26-23(30)22-15-29(20-9-5-6-10-21(20)34-22)36(31,32)16-17-7-3-2-4-8-17/h2-14,22H,15-16H2,1H3,(H,26,28,30)/t22-/m1/s1.
What are the key properties of (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100713313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).