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

C22H23N5O4S — CID 40990292

IUPACN-[(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
SMILESC[C@H](NC(=O)c1ccccc1)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C22H23N5O4S/c1-13(23-21(29)15-7-5-4-6-8-15)19-25-26-22(27(19)3)32-14(2)20(28)24-16-9-10-17-18(11-16)31-12-30-17/h4-11,13-14H,12H2,1-3H3,(H,23,29)(H,24,28)/t13-,14+/m0/s1
InChIKeyNXXIZPSXHRWRJC-UONOGXRCSA-N
MW453.52 g/mol
LogP3.15
Rot. Bonds7

About 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

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 (PubChem CID 40990292) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID40990292
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC NameN-[(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
SMILESC[C@H](NC(=O)c1ccccc1)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C
InChIInChI=1S/C22H23N5O4S/c1-13(23-21(29)15-7-5-4-6-8-15)19-25-26-22(27(19)3)32-14(2)20(28)24-16-9-10-17-18(11-16)31-12-30-17/h4-11,13-14H,12H2,1-3H3,(H,23,29)(H,24,28)/t13-,14+/m0/s1
InChIKeyNXXIZPSXHRWRJC-UONOGXRCSA-N
XLogP3.15
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2618403
(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-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2518100
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2470594
(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-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427760
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 6485523
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](NC(=O)c1ccccc1)c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1C.
What is the InChIKey of 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?
The InChIKey is NXXIZPSXHRWRJC-UONOGXRCSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-13(23-21(29)15-7-5-4-6-8-15)19-25-26-22(27(19)3)32-14(2)20(28)24-16-9-10-17-18(11-16)31-12-30-17/h4-11,13-14H,12H2,1-3H3,(H,23,29)(H,24,28)/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 453.52 g/mol, XLogP of 3.15, 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-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 40990292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).