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

C19H17ClN4O4S2 — CID 125057220

IUPAC(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21
InChIInChI=1S/C19H17ClN4O4S2/c1-2-30(26,27)24-11-16(28-15-6-4-3-5-14(15)24)17(25)21-19-23-22-18(29-19)12-7-9-13(20)10-8-12/h3-10,16H,2,11H2,1H3,(H,21,23,25)/t16-/m1/s1
InChIKeyBOPWSCGRINUIAI-MRXNPFEDSA-N
MW464.96 g/mol
LogP3.41
Rot. Bonds5

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

(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125057220) has the molecular formula C19H17ClN4O4S2 and a molecular weight of 464.96 g/mol. Its IUPAC name is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID125057220
Molecular FormulaC19H17ClN4O4S2
Molecular Weight464.96 g/mol
Exact Mass464.04
IUPAC Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21
InChIInChI=1S/C19H17ClN4O4S2/c1-2-30(26,27)24-11-16(28-15-6-4-3-5-14(15)24)17(25)21-19-23-22-18(29-19)12-7-9-13(20)10-8-12/h3-10,16H,2,11H2,1H3,(H,21,23,25)/t16-/m1/s1
InChIKeyBOPWSCGRINUIAI-MRXNPFEDSA-N
XLogP3.41
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100596464
(2R)-4-benzylsulfonyl-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100713313
(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-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199209
4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159994
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
(2R)-4-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692888
4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187484
(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
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133161142
4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162938
4-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133201844

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125057220) is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccccc21.
What is the InChIKey of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BOPWSCGRINUIAI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17ClN4O4S2/c1-2-30(26,27)24-11-16(28-15-6-4-3-5-14(15)24)17(25)21-19-23-22-18(29-19)12-7-9-13(20)10-8-12/h3-10,16H,2,11H2,1H3,(H,21,23,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125057220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).