3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide

C20H30N4O5S — CID 34083008

IUPAC3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=S)NC[C@H]2CCCO2)C(C)C)c1
InChIInChI=1S/C20H30N4O5S/c1-12(2)17(19(26)23-24-20(30)21-11-14-6-5-7-29-14)22-18(25)13-8-15(27-3)10-16(9-13)28-4/h8-10,12,14,17H,5-7,11H2,1-4H3,(H,22,25)(H,23,26)(H2,21,24,30)/t14-,17+/m1/s1
InChIKeyAWLWUORIDQACFW-PBHICJAKSA-N
MW438.55 g/mol
LogP1.13
Rot. Bonds8

About 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide

3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide (PubChem CID 34083008) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide
PubChem CID34083008
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=S)NC[C@H]2CCCO2)C(C)C)c1
InChIInChI=1S/C20H30N4O5S/c1-12(2)17(19(26)23-24-20(30)21-11-14-6-5-7-29-14)22-18(25)13-8-15(27-3)10-16(9-13)28-4/h8-10,12,14,17H,5-7,11H2,1-4H3,(H,22,25)(H,23,26)(H2,21,24,30)/t14-,17+/m1/s1
InChIKeyAWLWUORIDQACFW-PBHICJAKSA-N
XLogP1.13
TPSA109.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzamide
CID 18160278
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2209009
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
3,5-dimethoxy-N-[(2S)-3-methyl-1-[[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]amino]-1-oxobutan-2-yl]benzamide
CID 124834512
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2204781
3,5-dimethoxy-N-[3-methyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]benzamide;hydrochloride
CID 119513287
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide (CID 34083008) is 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)NNC(=S)NC[C@H]2CCCO2)C(C)C)c1.
What is the InChIKey of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide?
The InChIKey is AWLWUORIDQACFW-PBHICJAKSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-12(2)17(19(26)23-24-20(30)21-11-14-6-5-7-29-14)22-18(25)13-8-15(27-3)10-16(9-13)28-4/h8-10,12,14,17H,5-7,11H2,1-4H3,(H,22,25)(H,23,26)(H2,21,24,30)/t14-,17+/m1/s1.
What are the key properties of 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide?
3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide has a molecular weight of 438.55 g/mol, XLogP of 1.13, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-[2-[[(2R)-oxolan-2-yl]methylcarbamothioyl]hydrazinyl]butan-2-yl]benzamide is sourced from PubChem (CID 34083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).