N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H17ClN4O4S3 — CID 133162110

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O4S3/c1-31(26,27)24-10-16(28-15-8-7-13(20)9-14(15)24)17(25)21-18-22-23-19(30-18)29-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3,(H,21,22,25)
InChIKeyAIHZBOLFLZWLLV-UHFFFAOYSA-N
MW497.02 g/mol
LogP3.65
Rot. Bonds6

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133162110) has the molecular formula C19H17ClN4O4S3 and a molecular weight of 497.02 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133162110
Molecular FormulaC19H17ClN4O4S3
Molecular Weight497.02 g/mol
Exact Mass496.01
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O4S3/c1-31(26,27)24-10-16(28-15-8-7-13(20)9-14(15)24)17(25)21-18-22-23-19(30-18)29-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3,(H,21,22,25)
InChIKeyAIHZBOLFLZWLLV-UHFFFAOYSA-N
XLogP3.65
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052581
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133265139
(2S)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533647
(2R)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533657
(2S)-6-chloro-4-methylsulfonyl-N-[4-(phenylsulfanylmethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93488326
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100694068
7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133187524
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9112839
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161757
(2R)-4-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692888
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100596464

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133162110) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CC(C(=O)Nc2nnc(SCc3ccccc3)s2)Oc2ccc(Cl)cc21.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is AIHZBOLFLZWLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S3/c1-31(26,27)24-10-16(28-15-8-7-13(20)9-14(15)24)17(25)21-18-22-23-19(30-18)29-11-12-5-3-2-4-6-12/h2-9,16H,10-11H2,1H3,(H,21,22,25).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133162110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).