2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide

C23H33F2N5O2S — CID 11340617

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC(C)C)s1
InChIInChI=1S/C23H33F2N5O2S/c1-6-7-18(27-19(31)12-15-10-16(24)13-17(25)11-15)20(32)28-22-30-29-21(33-22)23(4,5)8-9-26-14(2)3/h10-11,13-14,18,26H,6-9,12H2,1-5H3,(H,27,31)(H,28,30,32)
InChIKeyLFQSIPUHAIAAEX-UHFFFAOYSA-N
MW481.61 g/mol
LogP3.95
Rot. Bonds12

About 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (PubChem CID 11340617) has the molecular formula C23H33F2N5O2S and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.

Molecular Properties

Compound Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
PubChem CID11340617
Molecular FormulaC23H33F2N5O2S
Molecular Weight481.61 g/mol
Exact Mass481.23
IUPAC Name2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide
SMILESCCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC(C)C)s1
InChIInChI=1S/C23H33F2N5O2S/c1-6-7-18(27-19(31)12-15-10-16(24)13-17(25)11-15)20(32)28-22-30-29-21(33-22)23(4,5)8-9-26-14(2)3/h10-11,13-14,18,26H,6-9,12H2,1-5H3,(H,27,31)(H,28,30,32)
InChIKeyLFQSIPUHAIAAEX-UHFFFAOYSA-N
XLogP3.95
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The IUPAC name of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide (CID 11340617) is 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide.
What is the SMILES notation for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The canonical SMILES for 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is CCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC(C)C)s1.
What is the InChIKey of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
The InChIKey is LFQSIPUHAIAAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2N5O2S/c1-6-7-18(27-19(31)12-15-10-16(24)13-17(25)11-15)20(32)28-22-30-29-21(33-22)23(4,5)8-9-26-14(2)3/h10-11,13-14,18,26H,6-9,12H2,1-5H3,(H,27,31)(H,28,30,32).
What are the key properties of 2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide has a molecular weight of 481.61 g/mol, XLogP of 3.95, 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-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]pentanamide is sourced from PubChem (CID 11340617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).