N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

C22H22ClN5O4S — CID 41002929

IUPACN-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESC[C@H](Sc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClN5O4S/c1-12(24-21(30)14-4-6-15(23)7-5-14)19-26-27-22(28(19)3)33-13(2)20(29)25-16-8-9-17-18(10-16)32-11-31-17/h4-10,12-13H,11H2,1-3H3,(H,24,30)(H,25,29)/t12-,13-/m0/s1
InChIKeyJFLIGSBDIAJZJJ-STQMWFEESA-N
MW487.97 g/mol
LogP3.81
Rot. Bonds7

About N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide

N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (PubChem CID 41002929) has the molecular formula C22H22ClN5O4S and a molecular weight of 487.97 g/mol. Its IUPAC name is N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
PubChem CID41002929
Molecular FormulaC22H22ClN5O4S
Molecular Weight487.97 g/mol
Exact Mass487.11
IUPAC NameN-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
SMILESC[C@H](Sc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22ClN5O4S/c1-12(24-21(30)14-4-6-15(23)7-5-14)19-26-27-22(28(19)3)33-13(2)20(29)25-16-8-9-17-18(10-16)32-11-31-17/h4-10,12-13H,11H2,1-3H3,(H,24,30)(H,25,29)/t12-,13-/m0/s1
InChIKeyJFLIGSBDIAJZJJ-STQMWFEESA-N
XLogP3.81
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide with MolForge

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Related Compounds

N-[(1S)-1-[5-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990292
N-[(1R)-1-[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990075
4-chloro-N-[(1R)-1-[4-methyl-5-[(2R)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41002917
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426836
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]propanamide
CID 7878407
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41002996
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2R)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2610229
N-[(1S)-1-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 126354644
4-chloro-N-[1-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2965868

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The IUPAC name of N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide (CID 41002929) is N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The canonical SMILES for N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is C[C@H](Sc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
The InChIKey is JFLIGSBDIAJZJJ-STQMWFEESA-N. The full InChI is InChI=1S/C22H22ClN5O4S/c1-12(24-21(30)14-4-6-15(23)7-5-14)19-26-27-22(28(19)3)33-13(2)20(29)25-16-8-9-17-18(10-16)32-11-31-17/h4-10,12-13H,11H2,1-3H3,(H,24,30)(H,25,29)/t12-,13-/m0/s1.
What are the key properties of N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide?
N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide has a molecular weight of 487.97 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide is sourced from PubChem (CID 41002929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).