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

C22H31F2N5O2S — CID 11583573

IUPAC2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC(C)C)s1
InChIInChI=1S/C22H31F2N5O2S/c1-6-17(26-18(30)11-14-9-15(23)12-16(24)10-14)19(31)27-21-29-28-20(32-21)22(4,5)7-8-25-13(2)3/h9-10,12-13,17,25H,6-8,11H2,1-5H3,(H,26,30)(H,27,29,31)
InChIKeyBRJVYIUHYNOGSK-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.56
Rot. Bonds11

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]butanamide

2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 11583573) 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-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide.

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]butanamide
PubChem CID11583573
Molecular FormulaC22H31F2N5O2S
Molecular Weight467.59 g/mol
Exact Mass467.22
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]butanamide
SMILESCCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nnc(C(C)(C)CCNC(C)C)s1
InChIInChI=1S/C22H31F2N5O2S/c1-6-17(26-18(30)11-14-9-15(23)12-16(24)10-14)19(31)27-21-29-28-20(32-21)22(4,5)7-8-25-13(2)3/h9-10,12-13,17,25H,6-8,11H2,1-5H3,(H,26,30)(H,27,29,31)
InChIKeyBRJVYIUHYNOGSK-UHFFFAOYSA-N
XLogP3.56
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
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

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]butanamide 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]butanamide?
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]butanamide (CID 11583573) 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]butanamide.
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]butanamide?
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]butanamide is CCC(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]butanamide?
The InChIKey is BRJVYIUHYNOGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N5O2S/c1-6-17(26-18(30)11-14-9-15(23)12-16(24)10-14)19(31)27-21-29-28-20(32-21)22(4,5)7-8-25-13(2)3/h9-10,12-13,17,25H,6-8,11H2,1-5H3,(H,26,30)(H,27,29,31).
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]butanamide?
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-methyl-4-(propan-2-ylamino)butan-2-yl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 467.59 g/mol, XLogP of 3.56, 11 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]butanamide is sourced from PubChem (CID 11583573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).