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

C22H30F2N4O2S — CID 91275313

IUPACN-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCCNC(C)c1cnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C22H30F2N4O2S/c1-4-6-8-25-14(3)19-13-26-22(31-19)28-21(30)18(7-5-2)27-20(29)11-15-9-16(23)12-17(24)10-15/h9-10,12-14,18,25H,4-8,11H2,1-3H3,(H,27,29)(H,26,28,30)
InChIKeyIYODMMGZTGSKGN-UHFFFAOYSA-N
MW452.57 g/mol
LogP4.34
Rot. Bonds12

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

N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 91275313) has the molecular formula C22H30F2N4O2S and a molecular weight of 452.57 g/mol. Its IUPAC name is N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
PubChem CID91275313
Molecular FormulaC22H30F2N4O2S
Molecular Weight452.57 g/mol
Exact Mass452.21
IUPAC NameN-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCCNC(C)c1cnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1
InChIInChI=1S/C22H30F2N4O2S/c1-4-6-8-25-14(3)19-13-26-22(31-19)28-21(30)18(7-5-2)27-20(29)11-15-9-16(23)12-17(24)10-15/h9-10,12-14,18,25H,4-8,11H2,1-3H3,(H,27,29)(H,26,28,30)
InChIKeyIYODMMGZTGSKGN-UHFFFAOYSA-N
XLogP4.34
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The IUPAC name of N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 91275313) is N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The canonical SMILES for N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCCCNC(C)c1cnc(NC(=O)C(CCC)NC(=O)Cc2cc(F)cc(F)c2)s1.
What is the InChIKey of N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The InChIKey is IYODMMGZTGSKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O2S/c1-4-6-8-25-14(3)19-13-26-22(31-19)28-21(30)18(7-5-2)27-20(29)11-15-9-16(23)12-17(24)10-15/h9-10,12-14,18,25H,4-8,11H2,1-3H3,(H,27,29)(H,26,28,30).
What are the key properties of N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 452.57 g/mol, XLogP of 4.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(butylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 91275313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).