N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide

C21H20ClF2N5O2S — CID 42757965

IUPACN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1ccc(F)cc1F)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H20ClF2N5O2S/c1-3-11(2)17(26-20(31)25-16-9-8-14(23)10-15(16)24)18(30)27-21-29-28-19(32-21)12-4-6-13(22)7-5-12/h4-11,17H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30)
InChIKeyVBVGWIDBGGNSMY-UHFFFAOYSA-N
MW479.94 g/mol
LogP5.31
Rot. Bonds7

About N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide

N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 42757965) has the molecular formula C21H20ClF2N5O2S and a molecular weight of 479.94 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
PubChem CID42757965
Molecular FormulaC21H20ClF2N5O2S
Molecular Weight479.94 g/mol
Exact Mass479.10
IUPAC NameN-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1ccc(F)cc1F)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C21H20ClF2N5O2S/c1-3-11(2)17(26-20(31)25-16-9-8-14(23)10-15(16)24)18(30)27-21-29-28-19(32-21)12-4-6-13(22)7-5-12/h4-11,17H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30)
InChIKeyVBVGWIDBGGNSMY-UHFFFAOYSA-N
XLogP5.31
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.31
H-Bond Donors ≤ 53
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
2,4-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3473148
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
3,5-dichloro-N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42663097
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370018
3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 93100064
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
CID 42757964
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]-3-methylpentanamide
CID 3584275
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 4679515
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757531

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide (CID 42757965) is N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide is CCC(C)C(NC(=O)Nc1ccc(F)cc1F)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is VBVGWIDBGGNSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2S/c1-3-11(2)17(26-20(31)25-16-9-8-14(23)10-15(16)24)18(30)27-21-29-28-19(32-21)12-4-6-13(22)7-5-12/h4-11,17H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30).
What are the key properties of N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide?
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 479.94 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 42757965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).