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

C23H35N5O2S — CID 166875802

IUPACN-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCN(CC)CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C23H35N5O2S/c1-3-5-16-28(4-2)17-15-24-20(29)13-9-10-14-22-26-27-23(31-22)25-21(30)18-19-11-7-6-8-12-19/h6-8,11-12H,3-5,9-10,13-18H2,1-2H3,(H,24,29)(H,25,27,30)
InChIKeyQXERGMCLFWEQPK-UHFFFAOYSA-N
MW445.63 g/mol
LogP3.67
Rot. Bonds15

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

N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 166875802) has the molecular formula C23H35N5O2S and a molecular weight of 445.63 g/mol. Its IUPAC name is N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound NameN-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID166875802
Molecular FormulaC23H35N5O2S
Molecular Weight445.63 g/mol
Exact Mass445.25
IUPAC NameN-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCCN(CC)CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1
InChIInChI=1S/C23H35N5O2S/c1-3-5-16-28(4-2)17-15-24-20(29)13-9-10-14-22-26-27-23(31-22)25-21(30)18-19-11-7-6-8-12-19/h6-8,11-12H,3-5,9-10,13-18H2,1-2H3,(H,24,29)(H,25,27,30)
InChIKeyQXERGMCLFWEQPK-UHFFFAOYSA-N
XLogP3.67
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 53.67
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-pyrrolidin-1-ylethyl)pentanamide
CID 71457143
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
5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-[2-(4-phenylpiperidin-1-yl)ethyl]pentanamide
CID 71453647
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-[6-[4-[5-[[2-[3-[2-oxo-2-(propylamino)ethyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
CID 74982714
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-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
3-(benzenesulfonamido)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17225962
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-ylacetamide
CID 26197141
3-benzylsulfonyl-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2230030
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495

Frequently Asked Questions

What is the IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide (CID 166875802) is N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide is CCCCN(CC)CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1.
What is the InChIKey of N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is QXERGMCLFWEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S/c1-3-5-16-28(4-2)17-15-24-20(29)13-9-10-14-22-26-27-23(31-22)25-21(30)18-19-11-7-6-8-12-19/h6-8,11-12H,3-5,9-10,13-18H2,1-2H3,(H,24,29)(H,25,27,30).
What are the key properties of N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide?
N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 445.63 g/mol, XLogP of 3.67, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[butyl(ethyl)amino]ethyl]-5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 166875802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).