N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

C20H22N4O2S — CID 97072071

IUPACN-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C20H22N4O2S/c1-13-4-3-5-14(10-13)19(25)23-18(8-9-27-2)20(26)22-16-6-7-17-15(11-16)12-21-24-17/h3-7,10-12,18H,8-9H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t18-/m1/s1
InChIKeyKYLUHSAKJKGSEI-GOSISDBHSA-N
MW382.49 g/mol
LogP3.36
Rot. Bonds7

About N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 97072071) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID97072071
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C20H22N4O2S/c1-13-4-3-5-14(10-13)19(25)23-18(8-9-27-2)20(26)22-16-6-7-17-15(11-16)12-21-24-17/h3-7,10-12,18H,8-9H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t18-/m1/s1
InChIKeyKYLUHSAKJKGSEI-GOSISDBHSA-N
XLogP3.36
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(pyridin-3-ylamino)butan-2-yl]benzamide
CID 26591878
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
2-chloro-4-[[2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzamide
CID 55641796
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42932781
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
4-methyl-N-[4-methylsulfanyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]benzamide
CID 51065900
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-(3-chloro-2-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55335470
3-methyl-N-[1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55971795
N-[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 167834726
N-[1-[4-[cyclohexyl(methyl)carbamoyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978883

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 97072071) is N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)Nc1ccc2[nH]ncc2c1.
What is the InChIKey of N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is KYLUHSAKJKGSEI-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-4-3-5-14(10-13)19(25)23-18(8-9-27-2)20(26)22-16-6-7-17-15(11-16)12-21-24-17/h3-7,10-12,18H,8-9H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 382.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1H-indazol-5-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 97072071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).