5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide

C21H29N5O2S — CID 71457143

IUPAC5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESO=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCCC1
InChIInChI=1S/C21H29N5O2S/c27-18(22-12-15-26-13-6-7-14-26)10-4-5-11-20-24-25-21(29-20)23-19(28)16-17-8-2-1-3-9-17/h1-3,8-9H,4-7,10-16H2,(H,22,27)(H,23,25,28)
InChIKeyUPLGSCROHQZZQN-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.64
Rot. Bonds11

About 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide

5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide (PubChem CID 71457143) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide.

Molecular Properties

Compound Name5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
PubChem CID71457143
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
SMILESO=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCCC1
InChIInChI=1S/C21H29N5O2S/c27-18(22-12-15-26-13-6-7-14-26)10-4-5-11-20-24-25-21(29-20)23-19(28)16-17-8-2-1-3-9-17/h1-3,8-9H,4-7,10-16H2,(H,22,27)(H,23,25,28)
InChIKeyUPLGSCROHQZZQN-UHFFFAOYSA-N
XLogP2.64
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide
CID 71453647
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
N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
CID 166875802
N-(5-pent-4-ynyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 118621023
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320373
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
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
N-[5-[(5Z,7E)-5,8-diamino-8-[[2-(2-chlorophenyl)acetyl]amino]octa-5,7-dienyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 144641055
N'-hydroxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]hexanediamide
CID 56944798
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The IUPAC name of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide (CID 71457143) is 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide.
What is the SMILES notation for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The canonical SMILES for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide is O=C(CCCCc1nnc(NC(=O)Cc2ccccc2)s1)NCCN1CCCC1.
What is the InChIKey of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
The InChIKey is UPLGSCROHQZZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c27-18(22-12-15-26-13-6-7-14-26)10-4-5-11-20-24-25-21(29-20)23-19(28)16-17-8-2-1-3-9-17/h1-3,8-9H,4-7,10-16H2,(H,22,27)(H,23,25,28).
What are the key properties of 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide?
5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide has a molecular weight of 415.56 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide is sourced from PubChem (CID 71457143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).