ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate

C19H22N6O3S2 — CID 74982527

IUPACethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIInChI=1S/C19H22N6O3S2/c1-2-28-19(27)21-18-25-23-16(30-18)11-7-6-10-15-22-24-17(29-15)20-14(26)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,24,26)(H,21,25,27)
InChIKeyKDTCCUCQJBWMAC-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.70
Rot. Bonds10

About ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 74982527) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID74982527
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC Nameethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIInChI=1S/C19H22N6O3S2/c1-2-28-19(27)21-18-25-23-16(30-18)11-7-6-10-15-22-24-17(29-15)20-14(26)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,24,26)(H,21,25,27)
InChIKeyKDTCCUCQJBWMAC-UHFFFAOYSA-N
XLogP3.70
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90183269
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
N-(5-pent-4-ynyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 118621023
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
2-(4-ethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26209657
2-phenyl-N-[5-[4-[5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163921152
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
CID 71534293
2-(4-methoxyphenyl)-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17319688
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738
N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
CID 166875802

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 74982527) is ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1.
What is the InChIKey of ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is KDTCCUCQJBWMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-2-28-19(27)21-18-25-23-16(30-18)11-7-6-10-15-22-24-17(29-15)20-14(26)12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,24,26)(H,21,25,27).
What are the key properties of ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 446.56 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 74982527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).