N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

C21H29F2N5O2S — CID 91290153

IUPACN-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCCNC(C)c1nnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C21H29F2N5O2S/c1-4-6-8-24-13(3)20-27-28-21(31-20)26-19(30)17(7-5-2)25-18(29)11-14-9-15(22)12-16(23)10-14/h9-10,12-13,17,24H,4-8,11H2,1-3H3,(H,25,29)(H,26,28,30)
InChIKeyHITUHENJLJAMNW-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.73
Rot. Bonds12

About N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide

N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 91290153) has the molecular formula C21H29F2N5O2S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
PubChem CID91290153
Molecular FormulaC21H29F2N5O2S
Molecular Weight453.56 g/mol
Exact Mass453.20
IUPAC NameN-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCCNC(C)c1nnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C21H29F2N5O2S/c1-4-6-8-24-13(3)20-27-28-21(31-20)26-19(30)17(7-5-2)25-18(29)11-14-9-15(22)12-16(23)10-14/h9-10,12-13,17,24H,4-8,11H2,1-3H3,(H,25,29)(H,26,28,30)
InChIKeyHITUHENJLJAMNW-UHFFFAOYSA-N
XLogP3.73
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The IUPAC name of N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 91290153) is N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The canonical SMILES for N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCCCNC(C)c1nnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The InChIKey is HITUHENJLJAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O2S/c1-4-6-8-24-13(3)20-27-28-21(31-20)26-19(30)17(7-5-2)25-18(29)11-14-9-15(22)12-16(23)10-14/h9-10,12-13,17,24H,4-8,11H2,1-3H3,(H,25,29)(H,26,28,30).
What are the key properties of N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 453.56 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(butylamino)ethyl]-1,3,4-thiadiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 91290153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).