(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H15ClN4O4S2 — CID 100596464

IUPAC(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21
InChIInChI=1S/C18H15ClN4O4S2/c1-29(25,26)23-10-15(27-14-5-3-2-4-13(14)23)16(24)20-18-22-21-17(28-18)11-6-8-12(19)9-7-11/h2-9,15H,10H2,1H3,(H,20,22,24)/t15-/m0/s1
InChIKeyQJNCTQXASBYZJD-HNNXBMFYSA-N
MW450.93 g/mol
LogP3.02
Rot. Bonds4

About (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100596464) has the molecular formula C18H15ClN4O4S2 and a molecular weight of 450.93 g/mol. Its IUPAC name is (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100596464
Molecular FormulaC18H15ClN4O4S2
Molecular Weight450.93 g/mol
Exact Mass450.02
IUPAC Name(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21
InChIInChI=1S/C18H15ClN4O4S2/c1-29(25,26)23-10-15(27-14-5-3-2-4-13(14)23)16(24)20-18-22-21-17(28-18)11-6-8-12(19)9-7-11/h2-9,15H,10H2,1H3,(H,20,22,24)/t15-/m0/s1
InChIKeyQJNCTQXASBYZJD-HNNXBMFYSA-N
XLogP3.02
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-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

(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057220
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199209
(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
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133161142
7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133210158
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-7-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133265328
4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187484
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162110
(2S)-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92677239
(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
(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100713313
4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162938

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100596464) is (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21.
What is the InChIKey of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is QJNCTQXASBYZJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S2/c1-29(25,26)23-10-15(27-14-5-3-2-4-13(14)23)16(24)20-18-22-21-17(28-18)11-6-8-12(19)9-7-11/h2-9,15H,10H2,1H3,(H,20,22,24)/t15-/m0/s1.
What are the key properties of (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100596464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).