N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide

C22H22ClFN4O2S — CID 3584275

IUPACN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Cc1ccc(F)cc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H22ClFN4O2S/c1-3-13(2)19(25-18(29)11-14-7-9-17(24)10-8-14)20(30)26-22-28-27-21(31-22)15-5-4-6-16(23)12-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyLGABRUPYBVVNJO-UHFFFAOYSA-N
MW460.96 g/mol
LogP4.71
Rot. Bonds8

About N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide

N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide (PubChem CID 3584275) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
PubChem CID3584275
Molecular FormulaC22H22ClFN4O2S
Molecular Weight460.96 g/mol
Exact Mass460.11
IUPAC NameN-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Cc1ccc(F)cc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C22H22ClFN4O2S/c1-3-13(2)19(25-18(29)11-14-7-9-17(24)10-8-14)20(30)26-22-28-27-21(31-22)15-5-4-6-16(23)12-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,25,29)(H,26,28,30)
InChIKeyLGABRUPYBVVNJO-UHFFFAOYSA-N
XLogP4.71
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
CID 42757881
2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3473148
N-[(2R,3S)-1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]cyclopentanecarboxamide
CID 7297670
4-bromo-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 5022459
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
2-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide;hydrochloride
CID 119745185
N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
CID 5033038
(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 7237038
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
CID 42757965

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide?
The IUPAC name of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide (CID 3584275) is N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)Cc1ccc(F)cc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide?
The InChIKey is LGABRUPYBVVNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c1-3-13(2)19(25-18(29)11-14-7-9-17(24)10-8-14)20(30)26-22-28-27-21(31-22)15-5-4-6-16(23)12-15/h4-10,12-13,19H,3,11H2,1-2H3,(H,25,29)(H,26,28,30).
What are the key properties of N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide?
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide has a molecular weight of 460.96 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 3584275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).