N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide

C18H25N3O2S — CID 119481987

IUPACN-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)C2SCCc3ccccc32)C1
InChIInChI=1S/C18H25N3O2S/c19-8-9-20-17(22)14-5-3-10-21(12-14)18(23)16-15-6-2-1-4-13(15)7-11-24-16/h1-2,4,6,14,16H,3,5,7-12,19H2,(H,20,22)
InChIKeyRMKIRIPVVFDZTN-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.33
Rot. Bonds4

About N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide

N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide (PubChem CID 119481987) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
PubChem CID119481987
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
SMILESNCCNC(=O)C1CCCN(C(=O)C2SCCc3ccccc32)C1
InChIInChI=1S/C18H25N3O2S/c19-8-9-20-17(22)14-5-3-10-21(12-14)18(23)16-15-6-2-1-4-13(15)7-11-24-16/h1-2,4,6,14,16H,3,5,7-12,19H2,(H,20,22)
InChIKeyRMKIRIPVVFDZTN-UHFFFAOYSA-N
XLogP1.33
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119481836
N-(2-aminoethyl)-1-(cyclopent-3-ene-1-carbonyl)piperidine-3-carboxamide
CID 64766671
N-(2-aminoethyl)-1-(2-phenyl-2-thiomorpholin-4-ylacetyl)piperidine-3-carboxamide
CID 119481514
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
N-(2-aminoethyl)-1-(2-iodobenzoyl)piperidine-3-carboxamide
CID 63251979
N-(2-aminoethyl)-1-(2-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxamide
CID 119482163
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
N-(2-aminoethyl)-1-(2-benzylbenzoyl)piperidine-3-carboxamide
CID 119480881
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514453
1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-N-[2-(prop-2-enoylamino)ethyl]piperidine-3-carboxamide
CID 154870929
N-(2-aminoethyl)-1-[3-(benzenesulfonamido)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119481380
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996029

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide (CID 119481987) is N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide is NCCNC(=O)C1CCCN(C(=O)C2SCCc3ccccc32)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is RMKIRIPVVFDZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c19-8-9-20-17(22)14-5-3-10-21(12-14)18(23)16-15-6-2-1-4-13(15)7-11-24-16/h1-2,4,6,14,16H,3,5,7-12,19H2,(H,20,22).
What are the key properties of N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide?
N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 119481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).