(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C22H26N4O3S2 — CID 100680367

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H26N4O3S2/c1-6-19(26(31(5,28)29)18-12-9-15(3)16(4)13-18)20(27)23-22-25-24-21(30-22)17-10-7-14(2)8-11-17/h7-13,19H,6H2,1-5H3,(H,23,25,27)/t19-/m1/s1
InChIKeyRHPOPPQCBXVEEZ-LJQANCHMSA-N
MW458.61 g/mol
LogP4.31
Rot. Bonds7

About (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 100680367) has the molecular formula C22H26N4O3S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID100680367
Molecular FormulaC22H26N4O3S2
Molecular Weight458.61 g/mol
Exact Mass458.14
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C22H26N4O3S2/c1-6-19(26(31(5,28)29)18-12-9-15(3)16(4)13-18)20(27)23-22-25-24-21(30-22)17-10-7-14(2)8-11-17/h7-13,19H,6H2,1-5H3,(H,23,25,27)/t19-/m1/s1
InChIKeyRHPOPPQCBXVEEZ-LJQANCHMSA-N
XLogP4.31
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133202361
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 125064190
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100768198
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100574838
2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133162266
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
CID 133229006
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052242
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100542215
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125053632
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 100680367) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is RHPOPPQCBXVEEZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N4O3S2/c1-6-19(26(31(5,28)29)18-12-9-15(3)16(4)13-18)20(27)23-22-25-24-21(30-22)17-10-7-14(2)8-11-17/h7-13,19H,6H2,1-5H3,(H,23,25,27)/t19-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 458.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 100680367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).