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

C20H21ClN4O3S2 — CID 100768198

IUPAC(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C20H21ClN4O3S2/c1-4-17(25(30(3,27)28)16-7-5-6-13(2)12-16)18(26)22-20-24-23-19(29-20)14-8-10-15(21)11-9-14/h5-12,17H,4H2,1-3H3,(H,22,24,26)/t17-/m1/s1
InChIKeyLRZVGGBSILAVLO-QGZVFWFLSA-N
MW465.00 g/mol
LogP4.35
Rot. Bonds7

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

(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 100768198) has the molecular formula C20H21ClN4O3S2 and a molecular weight of 465.00 g/mol. Its IUPAC name is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID100768198
Molecular FormulaC20H21ClN4O3S2
Molecular Weight465.00 g/mol
Exact Mass464.07
IUPAC Name(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C20H21ClN4O3S2/c1-4-17(25(30(3,27)28)16-7-5-6-13(2)12-16)18(26)22-20-24-23-19(29-20)14-8-10-15(21)11-9-14/h5-12,17H,4H2,1-3H3,(H,22,24,26)/t17-/m1/s1
InChIKeyLRZVGGBSILAVLO-QGZVFWFLSA-N
XLogP4.35
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.00
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
CID 133229006
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100680367
2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125052242
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100574838
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 125064190
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)propanamide
CID 133178514
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133202361
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-(3-methylphenoxy)butanamide
CID 133235523

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide (CID 100768198) is (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide is CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is LRZVGGBSILAVLO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21ClN4O3S2/c1-4-17(25(30(3,27)28)16-7-5-6-13(2)12-16)18(26)22-20-24-23-19(29-20)14-8-10-15(21)11-9-14/h5-12,17H,4H2,1-3H3,(H,22,24,26)/t17-/m1/s1.
What are the key properties of (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 465.00 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100768198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).