(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C14H16ClN3O2S3 — CID 8888624

IUPAC(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1nnc(SC)s1
InChIInChI=1S/C14H16ClN3O2S3/c1-7-5-10(11(20-3)6-9(7)15)16-12(19)8(2)22-14-18-17-13(21-4)23-14/h5-6,8H,1-4H3,(H,16,19)/t8-/m0/s1
InChIKeyIPPGPJUKXGPLHF-QMMMGPOBSA-N
MW389.96 g/mol
LogP4.35
Rot. Bonds6

About (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 8888624) has the molecular formula C14H16ClN3O2S3 and a molecular weight of 389.96 g/mol. Its IUPAC name is (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID8888624
Molecular FormulaC14H16ClN3O2S3
Molecular Weight389.96 g/mol
Exact Mass389.01
IUPAC Name(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1nnc(SC)s1
InChIInChI=1S/C14H16ClN3O2S3/c1-7-5-10(11(20-3)6-9(7)15)16-12(19)8(2)22-14-18-17-13(21-4)23-14/h5-6,8H,1-4H3,(H,16,19)/t8-/m0/s1
InChIKeyIPPGPJUKXGPLHF-QMMMGPOBSA-N
XLogP4.35
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 23970433
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 43014608
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42885579
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7760225
4-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291963

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 8888624) is (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Sc1nnc(SC)s1.
What is the InChIKey of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is IPPGPJUKXGPLHF-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16ClN3O2S3/c1-7-5-10(11(20-3)6-9(7)15)16-12(19)8(2)22-14-18-17-13(21-4)23-14/h5-6,8H,1-4H3,(H,16,19)/t8-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 389.96 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 8888624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).