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

C25H28F2N4O2S — CID 91176467

IUPACN-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCc2ccccc2)s1
InChIInChI=1S/C25H28F2N4O2S/c1-3-7-21(30-23(32)12-18-10-19(26)13-20(27)11-18)24(33)31-25-29-15-22(34-25)16(2)28-14-17-8-5-4-6-9-17/h4-6,8-11,13,15-16,21,28H,3,7,12,14H2,1-2H3,(H,30,32)(H,29,31,33)
InChIKeyROTMTHJHXSDEQP-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.74
Rot. Bonds11

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

N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (PubChem CID 91176467) has the molecular formula C25H28F2N4O2S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound NameN-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
PubChem CID91176467
Molecular FormulaC25H28F2N4O2S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC NameN-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCc2ccccc2)s1
InChIInChI=1S/C25H28F2N4O2S/c1-3-7-21(30-23(32)12-18-10-19(26)13-20(27)11-18)24(33)31-25-29-15-22(34-25)16(2)28-14-17-8-5-4-6-9-17/h4-6,8-11,13,15-16,21,28H,3,7,12,14H2,1-2H3,(H,30,32)(H,29,31,33)
InChIKeyROTMTHJHXSDEQP-UHFFFAOYSA-N
XLogP4.74
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The IUPAC name of N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide (CID 91176467) is N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide.
What is the SMILES notation for N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The canonical SMILES for N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1ncc(C(C)NCc2ccccc2)s1.
What is the InChIKey of N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
The InChIKey is ROTMTHJHXSDEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2S/c1-3-7-21(30-23(32)12-18-10-19(26)13-20(27)11-18)24(33)31-25-29-15-22(34-25)16(2)28-14-17-8-5-4-6-9-17/h4-6,8-11,13,15-16,21,28H,3,7,12,14H2,1-2H3,(H,30,32)(H,29,31,33).
What are the key properties of N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide?
N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide has a molecular weight of 486.59 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(benzylamino)ethyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 91176467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).