N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C18H24N4O2S3 — CID 46624646

IUPACN-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCCNC(=O)CSc1nnc(SC(C)C(=O)Nc2cc(C)ccc2C)s1
InChIInChI=1S/C18H24N4O2S3/c1-5-8-19-15(23)10-25-17-21-22-18(27-17)26-13(4)16(24)20-14-9-11(2)6-7-12(14)3/h6-7,9,13H,5,8,10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyLPFULVKELYCCOU-UHFFFAOYSA-N
MW424.62 g/mol
LogP3.89
Rot. Bonds9

About N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46624646) has the molecular formula C18H24N4O2S3 and a molecular weight of 424.62 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID46624646
Molecular FormulaC18H24N4O2S3
Molecular Weight424.62 g/mol
Exact Mass424.11
IUPAC NameN-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCCCNC(=O)CSc1nnc(SC(C)C(=O)Nc2cc(C)ccc2C)s1
InChIInChI=1S/C18H24N4O2S3/c1-5-8-19-15(23)10-25-17-21-22-18(27-17)26-13(4)16(24)20-14-9-11(2)6-7-12(14)3/h6-7,9,13H,5,8,10H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyLPFULVKELYCCOU-UHFFFAOYSA-N
XLogP3.89
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylpropanamide
CID 9376626
N-(2-chloro-3-pyridinyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55421666
(2R)-N-methyl-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9376573
(2R)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9376594
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 8939030
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 845504
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7883460
N-(2,5-dimethylphenyl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46618037
(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8910348
2-[(2,5-dimethylphenyl)carbamoylamino]-N-propylpropanamide
CID 47133143
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46624646) is N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CCCNC(=O)CSc1nnc(SC(C)C(=O)Nc2cc(C)ccc2C)s1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LPFULVKELYCCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S3/c1-5-8-19-15(23)10-25-17-21-22-18(27-17)26-13(4)16(24)20-14-9-11(2)6-7-12(14)3/h6-7,9,13H,5,8,10H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 424.62 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46624646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).