2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide

C18H22ClN5O2S2 — CID 24519345

IUPAC2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
SMILESCc1c(Cl)cccc1Nc1nnc(SC(C)C(=O)NC(=O)NC2CCCC2)s1
InChIInChI=1S/C18H22ClN5O2S2/c1-10-13(19)8-5-9-14(10)21-17-23-24-18(28-17)27-11(2)15(25)22-16(26)20-12-6-3-4-7-12/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,21,23)(H2,20,22,25,26)
InChIKeyJLLMPKOVMSEAIC-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.49
Rot. Bonds6

About 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide

2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide (PubChem CID 24519345) has the molecular formula C18H22ClN5O2S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
PubChem CID24519345
Molecular FormulaC18H22ClN5O2S2
Molecular Weight439.99 g/mol
Exact Mass439.09
IUPAC Name2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide
SMILESCc1c(Cl)cccc1Nc1nnc(SC(C)C(=O)NC(=O)NC2CCCC2)s1
InChIInChI=1S/C18H22ClN5O2S2/c1-10-13(19)8-5-9-14(10)21-17-23-24-18(28-17)27-11(2)15(25)22-16(26)20-12-6-3-4-7-12/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,21,23)(H2,20,22,25,26)
InChIKeyJLLMPKOVMSEAIC-UHFFFAOYSA-N
XLogP4.49
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24519336
N-(cyclopropylcarbamoyl)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46674836
(2S)-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclohexylpropanamide
CID 8675560
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 2648064
N-(cyclohexylcarbamoyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46826377
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 24519279
(2R)-N-(cyclohexylcarbamoyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557489
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 24519280
N-cyclopropyl-2-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639826
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966
N-(3-chloro-2-methylphenyl)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51236880

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
The IUPAC name of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide (CID 24519345) is 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide.
What is the SMILES notation for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
The canonical SMILES for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide is Cc1c(Cl)cccc1Nc1nnc(SC(C)C(=O)NC(=O)NC2CCCC2)s1.
What is the InChIKey of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
The InChIKey is JLLMPKOVMSEAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S2/c1-10-13(19)8-5-9-14(10)21-17-23-24-18(28-17)27-11(2)15(25)22-16(26)20-12-6-3-4-7-12/h5,8-9,11-12H,3-4,6-7H2,1-2H3,(H,21,23)(H2,20,22,25,26).
What are the key properties of 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide?
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide has a molecular weight of 439.99 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(cyclopentylcarbamoyl)propanamide is sourced from PubChem (CID 24519345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).