N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide

C21H20BrCl2N5O2S — CID 3309015

IUPACN-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1c(Cl)cccc1Cl)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C21H20BrCl2N5O2S/c1-3-11(2)16(25-20(31)26-17-14(23)8-5-9-15(17)24)18(30)27-21-29-28-19(32-21)12-6-4-7-13(22)10-12/h4-11,16H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30)
InChIKeyZFSUMKJDMHTQSR-UHFFFAOYSA-N
MW557.30 g/mol
LogP6.45
Rot. Bonds7

About N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide

N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide (PubChem CID 3309015) has the molecular formula C21H20BrCl2N5O2S and a molecular weight of 557.30 g/mol. Its IUPAC name is N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide.

Molecular Properties

Compound NameN-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
PubChem CID3309015
Molecular FormulaC21H20BrCl2N5O2S
Molecular Weight557.30 g/mol
Exact Mass554.99
IUPAC NameN-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)Nc1c(Cl)cccc1Cl)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C21H20BrCl2N5O2S/c1-3-11(2)16(25-20(31)26-17-14(23)8-5-9-15(17)24)18(30)27-21-29-28-19(32-21)12-6-4-7-13(22)10-12/h4-11,16H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30)
InChIKeyZFSUMKJDMHTQSR-UHFFFAOYSA-N
XLogP6.45
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.30
LogP ≤ 56.45
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
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamoylamino)pentanamide
CID 5233169
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3472305
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
CID 42662270
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
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
2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 4530263
N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide
CID 98423394
N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
CID 98306060
(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 N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide?
The IUPAC name of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide (CID 3309015) is N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide.
What is the SMILES notation for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide?
The canonical SMILES for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide is CCC(C)C(NC(=O)Nc1c(Cl)cccc1Cl)C(=O)Nc1nnc(-c2cccc(Br)c2)s1.
What is the InChIKey of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide?
The InChIKey is ZFSUMKJDMHTQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2N5O2S/c1-3-11(2)16(25-20(31)26-17-14(23)8-5-9-15(17)24)18(30)27-21-29-28-19(32-21)12-6-4-7-13(22)10-12/h4-11,16H,3H2,1-2H3,(H2,25,26,31)(H,27,29,30).
What are the key properties of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide?
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide has a molecular weight of 557.30 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide is sourced from PubChem (CID 3309015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).