N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C19H21N5O3S2 — CID 46529992

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(NCc3ccco3)s2)c(C)c1
InChIInChI=1S/C19H21N5O3S2/c1-11-6-7-15(12(2)9-11)21-17(26)22-16(25)13(3)28-19-24-23-18(29-19)20-10-14-5-4-8-27-14/h4-9,13H,10H2,1-3H3,(H,20,23)(H2,21,22,25,26)
InChIKeyLGKQELKZOFOLHT-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.19
Rot. Bonds7

About N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 46529992) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
PubChem CID46529992
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(NCc3ccco3)s2)c(C)c1
InChIInChI=1S/C19H21N5O3S2/c1-11-6-7-15(12(2)9-11)21-17(26)22-16(25)13(3)28-19-24-23-18(29-19)20-10-14-5-4-8-27-14/h4-9,13H,10H2,1-3H3,(H,20,23)(H2,21,22,25,26)
InChIKeyLGKQELKZOFOLHT-UHFFFAOYSA-N
XLogP4.19
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 9310380
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 78651007
(2S)-N-tert-butyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310372
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 46675533
(2R)-N-(2-acetylphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310418
(2S)-N-(3,4-difluorophenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310397
(2R)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 9310432
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 51236570
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
(2R)-N-(2-ethoxyphenyl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9310399
(2S)-N-(furan-2-ylmethyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7863143

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 46529992) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)Sc2nnc(NCc3ccco3)s2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
The InChIKey is LGKQELKZOFOLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-11-6-7-15(12(2)9-11)21-17(26)22-16(25)13(3)28-19-24-23-18(29-19)20-10-14-5-4-8-27-14/h4-9,13H,10H2,1-3H3,(H,20,23)(H2,21,22,25,26).
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 431.54 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 46529992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).