(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide

C21H20BrClFN5O2S — CID 98370018

IUPAC(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C21H20BrClFN5O2S/c1-3-11(2)17(26-20(31)25-14-8-9-16(24)15(23)10-14)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)/t11-,17-/m0/s1
InChIKeyGZOTYCWJFLGVDE-GTNSWQLSSA-N
MW540.85 g/mol
LogP5.93
Rot. Bonds7

About (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide

(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 98370018) has the molecular formula C21H20BrClFN5O2S and a molecular weight of 540.85 g/mol. Its IUPAC name is (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
PubChem CID98370018
Molecular FormulaC21H20BrClFN5O2S
Molecular Weight540.85 g/mol
Exact Mass539.02
IUPAC Name(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C21H20BrClFN5O2S/c1-3-11(2)17(26-20(31)25-14-8-9-16(24)15(23)10-14)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)/t11-,17-/m0/s1
InChIKeyGZOTYCWJFLGVDE-GTNSWQLSSA-N
XLogP5.93
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.85
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370014
(2S,3R)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 98370013
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4-difluorophenyl)carbamoylamino]-3-methylpentanamide
CID 42757965
(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 42663250
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-cyanophenyl)carbamoylamino]-3-methylpentanamide
CID 42757964

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide (CID 98370018) is (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is GZOTYCWJFLGVDE-GTNSWQLSSA-N. The full InChI is InChI=1S/C21H20BrClFN5O2S/c1-3-11(2)17(26-20(31)25-14-8-9-16(24)15(23)10-14)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)/t11-,17-/m0/s1.
What are the key properties of (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide?
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 540.85 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 98370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).