N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide

C25H29BrN4O2S — CID 98423394

IUPACN-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)N[C@H](C(=O)Nc2nnc(-c3cccc(Br)c3)s2)[C@H](C)CC)cc1
InChIInChI=1S/C25H29BrN4O2S/c1-4-6-8-17-11-13-18(14-12-17)22(31)27-21(16(3)5-2)23(32)28-25-30-29-24(33-25)19-9-7-10-20(26)15-19/h7,9-16,21H,4-6,8H2,1-3H3,(H,27,31)(H,28,30,32)/t16-,21+/m1/s1
InChIKeyIIVCFLAUZNPSIJ-IERDGZPVSA-N
MW529.50 g/mol
LogP6.09
Rot. Bonds10

About N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide

N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide (PubChem CID 98423394) has the molecular formula C25H29BrN4O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide
PubChem CID98423394
Molecular FormulaC25H29BrN4O2S
Molecular Weight529.50 g/mol
Exact Mass528.12
IUPAC NameN-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide
SMILESCCCCc1ccc(C(=O)N[C@H](C(=O)Nc2nnc(-c3cccc(Br)c3)s2)[C@H](C)CC)cc1
InChIInChI=1S/C25H29BrN4O2S/c1-4-6-8-17-11-13-18(14-12-17)22(31)27-21(16(3)5-2)23(32)28-25-30-29-24(33-25)19-9-7-10-20(26)15-19/h7,9-16,21H,4-6,8H2,1-3H3,(H,27,31)(H,28,30,32)/t16-,21+/m1/s1
InChIKeyIIVCFLAUZNPSIJ-IERDGZPVSA-N
XLogP6.09
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.50
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
CID 42662270
4-bromo-N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 5022459
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
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
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
N-[1-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-butylbenzamide
CID 42662194
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamoylamino)pentanamide
CID 5233169
(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylbenzamide
CID 5187647
N-[(2S,3S)-1-[[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-ethylbenzamide
CID 92517671

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide?
The IUPAC name of N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide (CID 98423394) is N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide.
What is the SMILES notation for N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide?
The canonical SMILES for N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide is CCCCc1ccc(C(=O)N[C@H](C(=O)Nc2nnc(-c3cccc(Br)c3)s2)[C@H](C)CC)cc1.
What is the InChIKey of N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide?
The InChIKey is IIVCFLAUZNPSIJ-IERDGZPVSA-N. The full InChI is InChI=1S/C25H29BrN4O2S/c1-4-6-8-17-11-13-18(14-12-17)22(31)27-21(16(3)5-2)23(32)28-25-30-29-24(33-25)19-9-7-10-20(26)15-19/h7,9-16,21H,4-6,8H2,1-3H3,(H,27,31)(H,28,30,32)/t16-,21+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide?
N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide has a molecular weight of 529.50 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-4-butylbenzamide is sourced from PubChem (CID 98423394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).