(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C16H20ClN3OS3 — CID 8934884

IUPAC(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nnc(SCC(C)C)s1
InChIInChI=1S/C16H20ClN3OS3/c1-9(2)8-22-15-19-20-16(24-15)23-11(4)14(21)18-13-7-5-6-12(17)10(13)3/h5-7,9,11H,8H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyLRCNEXAEMPWQQL-LLVKDONJSA-N
MW402.01 g/mol
LogP5.37
Rot. Bonds7

About (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 8934884) has the molecular formula C16H20ClN3OS3 and a molecular weight of 402.01 g/mol. Its IUPAC name is (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID8934884
Molecular FormulaC16H20ClN3OS3
Molecular Weight402.01 g/mol
Exact Mass401.05
IUPAC Name(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nnc(SCC(C)C)s1
InChIInChI=1S/C16H20ClN3OS3/c1-9(2)8-22-15-19-20-16(24-15)23-11(4)14(21)18-13-7-5-6-12(17)10(13)3/h5-7,9,11H,8H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyLRCNEXAEMPWQQL-LLVKDONJSA-N
XLogP5.37
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.01
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 84877731
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554
N-(3-chloro-2-methylphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236880
(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993456
(2R)-N-(2,6-difluorophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8934935
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24519336
(2S)-N-(3-chloro-4-cyanophenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8935034
N-(3-amino-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 115382819
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-chlorophenyl)propanamide
CID 9160683
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 24519279
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
CID 4819393
N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 86919102

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 8934884) is (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nnc(SCC(C)C)s1.
What is the InChIKey of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LRCNEXAEMPWQQL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20ClN3OS3/c1-9(2)8-22-15-19-20-16(24-15)23-11(4)14(21)18-13-7-5-6-12(17)10(13)3/h5-7,9,11H,8H2,1-4H3,(H,18,21)/t11-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 402.01 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 8934884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).