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

C22H31F2N5O2S — CID 11540001

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNCC)s1
InChIInChI=1S/C22H31F2N5O2S/c1-5-7-17(26-18(30)12-14-10-15(23)13-16(24)11-14)19(31)27-21-29-28-20(32-21)22(3,4)8-9-25-6-2/h10-11,13,17,25H,5-9,12H2,1-4H3,(H,26,30)(H,27,29,31)
InChIKeyMKEJVAOCDMBGQG-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.56
Rot. Bonds12

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

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 11540001) has the molecular formula C22H31F2N5O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID11540001
Molecular FormulaC22H31F2N5O2S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNCC)s1
InChIInChI=1S/C22H31F2N5O2S/c1-5-7-17(26-18(30)12-14-10-15(23)13-16(24)11-14)19(31)27-21-29-28-20(32-21)22(3,4)8-9-25-6-2/h10-11,13,17,25H,5-9,12H2,1-4H3,(H,26,30)(H,27,29,31)
InChIKeyMKEJVAOCDMBGQG-UHFFFAOYSA-N
XLogP3.56
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.56
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 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (CID 11540001) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNCC)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is MKEJVAOCDMBGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O2S/c1-5-7-17(26-18(30)12-14-10-15(23)13-16(24)11-14)19(31)27-21-29-28-20(32-21)22(3,4)8-9-25-6-2/h10-11,13,17,25H,5-9,12H2,1-4H3,(H,26,30)(H,27,29,31).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 467.59 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[4-(ethylamino)-2-methylbutan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 11540001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).