(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C21H22N4O4S3 — CID 100502406

IUPAC(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1
InChIInChI=1S/C21H22N4O4S3/c1-3-11-30-21-24-23-20(31-21)22-19(26)18-13-25(16-12-14(2)9-10-17(16)29-18)32(27,28)15-7-5-4-6-8-15/h4-10,12,18H,3,11,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyJAIJTZJIMWIKSS-SFHVURJKSA-N
MW490.63 g/mol
LogP3.94
Rot. Bonds7

About (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100502406) has the molecular formula C21H22N4O4S3 and a molecular weight of 490.63 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID100502406
Molecular FormulaC21H22N4O4S3
Molecular Weight490.63 g/mol
Exact Mass490.08
IUPAC Name(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1
InChIInChI=1S/C21H22N4O4S3/c1-3-11-30-21-24-23-20(31-21)22-19(26)18-13-25(16-12-14(2)9-10-17(16)29-18)32(27,28)15-7-5-4-6-8-15/h4-10,12,18H,3,11,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1
InChIKeyJAIJTZJIMWIKSS-SFHVURJKSA-N
XLogP3.94
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.94
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

(2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052132
4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133228133
4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199392
(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
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
(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100589999
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
(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-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919
4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159994
(2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100631673

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100502406) is (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is JAIJTZJIMWIKSS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O4S3/c1-3-11-30-21-24-23-20(31-21)22-19(26)18-13-25(16-12-14(2)9-10-17(16)29-18)32(27,28)15-7-5-4-6-8-15/h4-10,12,18H,3,11,13H2,1-2H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 490.63 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100502406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).