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

C21H21BrClN5O2S — CID 98370144

IUPAC(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C21H21BrClN5O2S/c1-3-12(2)17(25-20(30)24-16-9-7-14(22)8-10-16)18(29)26-21-28-27-19(31-21)13-5-4-6-15(23)11-13/h4-12,17H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t12-,17-/m0/s1
InChIKeyMHEDIMYGQBZLDM-SJCJKPOMSA-N
MW522.86 g/mol
LogP5.80
Rot. Bonds7

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

(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (PubChem CID 98370144) has the molecular formula C21H21BrClN5O2S and a molecular weight of 522.86 g/mol. Its IUPAC name is (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
PubChem CID98370144
Molecular FormulaC21H21BrClN5O2S
Molecular Weight522.86 g/mol
Exact Mass521.03
IUPAC Name(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C21H21BrClN5O2S/c1-3-12(2)17(25-20(30)24-16-9-7-14(22)8-10-16)18(29)26-21-28-27-19(31-21)13-5-4-6-15(23)11-13/h4-12,17H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t12-,17-/m0/s1
InChIKeyMHEDIMYGQBZLDM-SJCJKPOMSA-N
XLogP5.80
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
4-bromo-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 5022459
(2S,3R)-2-[(3-chloro-4-methylphenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 92517064
(2S,3S)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370018
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3309015
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3-chlorobenzamide
CID 3946522
(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 93101330
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915
3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
(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
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide (CID 98370144) is (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
The InChIKey is MHEDIMYGQBZLDM-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H21BrClN5O2S/c1-3-12(2)17(25-20(30)24-16-9-7-14(22)8-10-16)18(29)26-21-28-27-19(31-21)13-5-4-6-15(23)11-13/h4-12,17H,3H2,1-2H3,(H2,24,25,30)(H,26,28,29)/t12-,17-/m0/s1.
What are the key properties of (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide?
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide has a molecular weight of 522.86 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide is sourced from PubChem (CID 98370144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).