5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C19H29N3O3S — CID 130399258

IUPAC5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC[C@H]1CCCCN1C(=O)Nc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H29N3O3S/c1-19(2)8-7-14-13(10-19)15(17(23)24)16(26-14)21-18(25)22-9-5-4-6-12(22)11-20-3/h12,20H,4-11H2,1-3H3,(H,21,25)(H,23,24)/t12-/m1/s1
InChIKeyGNWCJUGFIGATFS-GFCCVEGCSA-N
MW379.53 g/mol
LogP3.57
Rot. Bonds4

About 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130399258) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130399258
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCNC[C@H]1CCCCN1C(=O)Nc1sc2c(c1C(=O)O)CC(C)(C)CC2
InChIInChI=1S/C19H29N3O3S/c1-19(2)8-7-14-13(10-19)15(17(23)24)16(26-14)21-18(25)22-9-5-4-6-12(22)11-20-3/h12,20H,4-11H2,1-3H3,(H,21,25)(H,23,24)/t12-/m1/s1
InChIKeyGNWCJUGFIGATFS-GFCCVEGCSA-N
XLogP3.57
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid with MolForge

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Related Compounds

2-[[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403593
5,5-dimethyl-2-[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399231
2-[(2S)-2-(hydrazinylmethyl)piperidine-1-carbonyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403562
5,5-dimethyl-2-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399080
2-[[4-(hydrazinylmethyl)-1-methylpyrrole-2-carbonyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403793
2-[4,4-difluoro-2-(methylaminomethyl)cyclohexen-1-yl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399314
1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
2-[[2-(aminomethyl)-3-fluorobenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240516
5,5-dimethyl-2-[4-[(sulfanylamino)methyl]cyclohexa-1,5-dien-1-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 145031217
2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130399181
2-[[2-[(3R)-1-aminopyrrolidin-3-yl]oxybenzoyl]amino]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403557
[2-(methylaminomethyl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 63249167

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130399258) is 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CNC[C@H]1CCCCN1C(=O)Nc1sc2c(c1C(=O)O)CC(C)(C)CC2.
What is the InChIKey of 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is GNWCJUGFIGATFS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-19(2)8-7-14-13(10-19)15(17(23)24)16(26-14)21-18(25)22-9-5-4-6-12(22)11-20-3/h12,20H,4-11H2,1-3H3,(H,21,25)(H,23,24)/t12-/m1/s1.
What are the key properties of 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 379.53 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[[(2R)-2-(methylaminomethyl)piperidine-1-carbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130399258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).