N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide

C19H19N5O4S2 — CID 25488937

IUPACN-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)CNC(=O)c3ccco3)s2)c(C)c1
InChIInChI=1S/C19H19N5O4S2/c1-11-5-6-13(12(2)8-11)21-16(26)10-29-19-24-23-18(30-19)22-15(25)9-20-17(27)14-4-3-7-28-14/h3-8H,9-10H2,1-2H3,(H,20,27)(H,21,26)(H,22,23,25)
InChIKeyDYAIPVAEESTWSP-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.85
Rot. Bonds8

About N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide

N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 25488937) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
PubChem CID25488937
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC NameN-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)CSc2nnc(NC(=O)CNC(=O)c3ccco3)s2)c(C)c1
InChIInChI=1S/C19H19N5O4S2/c1-11-5-6-13(12(2)8-11)21-16(26)10-29-19-24-23-18(30-19)22-15(25)9-20-17(27)14-4-3-7-28-14/h3-8H,9-10H2,1-2H3,(H,20,27)(H,21,26)(H,22,23,25)
InChIKeyDYAIPVAEESTWSP-UHFFFAOYSA-N
XLogP2.85
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5109863
N-(2,4-dimethylphenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385428
2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5055523
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 24652598
2-(2,4-dimethylphenyl)sulfanyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2701543
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8827758
N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2782283
N-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 845504
N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 18561300
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 27790062
4-bromo-N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3574633

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide (CID 25488937) is N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide is Cc1ccc(NC(=O)CSc2nnc(NC(=O)CNC(=O)c3ccco3)s2)c(C)c1.
What is the InChIKey of N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is DYAIPVAEESTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c1-11-5-6-13(12(2)8-11)21-16(26)10-29-19-24-23-18(30-19)22-15(25)9-20-17(27)14-4-3-7-28-14/h3-8H,9-10H2,1-2H3,(H,20,27)(H,21,26)(H,22,23,25).
What are the key properties of N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide?
N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 25488937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).