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

C23H25BrN4O4S — CID 98306060

IUPACN-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C23H25BrN4O4S/c1-5-13(2)19(25-20(29)17-10-9-16(31-3)12-18(17)32-4)21(30)26-23-28-27-22(33-23)14-7-6-8-15(24)11-14/h6-13,19H,5H2,1-4H3,(H,25,29)(H,26,28,30)/t13-,19+/m0/s1
InChIKeyDSAXVVFTRFCSHG-ORAYPTAESA-N
MW533.45 g/mol
LogP4.77
Rot. Bonds9

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

N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide (PubChem CID 98306060) has the molecular formula C23H25BrN4O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
PubChem CID98306060
Molecular FormulaC23H25BrN4O4S
Molecular Weight533.45 g/mol
Exact Mass532.08
IUPAC NameN-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
SMILESCC[C@H](C)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C23H25BrN4O4S/c1-5-13(2)19(25-20(29)17-10-9-16(31-3)12-18(17)32-4)21(30)26-23-28-27-22(33-23)14-7-6-8-15(24)11-14/h6-13,19H,5H2,1-4H3,(H,25,29)(H,26,28,30)/t13-,19+/m0/s1
InChIKeyDSAXVVFTRFCSHG-ORAYPTAESA-N
XLogP4.77
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 3603844
N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-methoxybenzamide
CID 42757881
2,4-dimethoxy-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4133565
2-methoxy-N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 42757486
N-[1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-3,5-dichlorobenzamide
CID 42662270
(2S,3R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100394
2-(2,2-dimethylpropanoylamino)-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 42757802
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-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,6-dichlorophenyl)carbamoylamino]-3-methylpentanamide
CID 3309015
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-(naphthalen-1-ylcarbamoylamino)pentanamide
CID 5233169
N-[(2R,3R)-1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7283343

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?
The IUPAC name of 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) is N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide is CC[C@H](C)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(=O)Nc1nnc(-c2cccc(Br)c2)s1.
What is the InChIKey of N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?
The InChIKey is DSAXVVFTRFCSHG-ORAYPTAESA-N. The full InChI is InChI=1S/C23H25BrN4O4S/c1-5-13(2)19(25-20(29)17-10-9-16(31-3)12-18(17)32-4)21(30)26-23-28-27-22(33-23)14-7-6-8-15(24)11-14/h6-13,19H,5H2,1-4H3,(H,25,29)(H,26,28,30)/t13-,19+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide?
N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide has a molecular weight of 533.45 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 98306060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).