4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide

C20H27N3O2S — CID 18556869

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESS=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H27N3O2S/c26-20(21-17-10-14-1-3-16(17)9-14)23-7-5-22(6-8-23)12-15-2-4-18-19(11-15)25-13-24-18/h2,4,11,14,16-17H,1,3,5-10,12-13H2,(H,21,26)/t14-,16-,17+/m1/s1
InChIKeyDSTYRSYHTVOIEM-OIISXLGYSA-N
MW373.52 g/mol
LogP2.60
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (PubChem CID 18556869) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
PubChem CID18556869
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
SMILESS=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H27N3O2S/c26-20(21-17-10-14-1-3-16(17)9-14)23-7-5-22(6-8-23)12-15-2-4-18-19(11-15)25-13-24-18/h2,4,11,14,16-17H,1,3,5-10,12-13H2,(H,21,26)/t14-,16-,17+/m1/s1
InChIKeyDSTYRSYHTVOIEM-OIISXLGYSA-N
XLogP2.60
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11920739
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-4-ium-1-carbothioamide
CID 11917842
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
3-(1,3-benzodioxol-5-yl)-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 95196204
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol
CID 98184764
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
(1R,2S,3R,4R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557858
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98734913
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide (CID 18556869) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is S=C(N[C@H]1C[C@@H]2CC[C@@H]1C2)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
The InChIKey is DSTYRSYHTVOIEM-OIISXLGYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c26-20(21-17-10-14-1-3-16(17)9-14)23-7-5-22(6-8-23)12-15-2-4-18-19(11-15)25-13-24-18/h2,4,11,14,16-17H,1,3,5-10,12-13H2,(H,21,26)/t14-,16-,17+/m1/s1.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide has a molecular weight of 373.52 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide is sourced from PubChem (CID 18556869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).