N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide

C20H31N3O4S — CID 100570939

IUPACN-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc(CN2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H31N3O4S/c1-24-17-11-15(12-18(25-2)19(17)26-3)14-22-6-8-23(9-7-22)20(28)21-13-16-5-4-10-27-16/h11-12,16H,4-10,13-14H2,1-3H3,(H,21,28)/t16-/m1/s1
InChIKeyJZQCLTFKQYVSBQ-MRXNPFEDSA-N
MW409.55 g/mol
LogP1.88
Rot. Bonds7

About N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide

N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 100570939) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID100570939
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1cc(CN2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc(OC)c1OC
InChIInChI=1S/C20H31N3O4S/c1-24-17-11-15(12-18(25-2)19(17)26-3)14-22-6-8-23(9-7-22)20(28)21-13-16-5-4-10-27-16/h11-12,16H,4-10,13-14H2,1-3H3,(H,21,28)/t16-/m1/s1
InChIKeyJZQCLTFKQYVSBQ-MRXNPFEDSA-N
XLogP1.88
TPSA55.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
4-[(3-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 133185630
4-[(1-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19291506
N-(oxolan-2-ylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 18168436
N-(oxolan-2-ylmethyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 133185637
4-(naphthalen-1-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
CID 9097502
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17269940
N-[[(2R)-oxolan-2-yl]methyl]-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 126025662
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111139406
methyl 4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbodithioate;hydrochloride
CID 19983175
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019364

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide (CID 100570939) is N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide is COc1cc(CN2CCN(C(=S)NC[C@H]3CCCO3)CC2)cc(OC)c1OC.
What is the InChIKey of N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is JZQCLTFKQYVSBQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-24-17-11-15(12-18(25-2)19(17)26-3)14-22-6-8-23(9-7-22)20(28)21-13-16-5-4-10-27-16/h11-12,16H,4-10,13-14H2,1-3H3,(H,21,28)/t16-/m1/s1.
What are the key properties of N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide?
N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 409.55 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-oxolan-2-yl]methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 100570939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).