(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C19H23N3OS — CID 99585972

IUPAC(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCCCNCc1cccnc1)[C@H]1SCCc2ccccc21
InChIInChI=1S/C19H23N3OS/c23-19(18-17-7-2-1-6-16(17)8-12-24-18)22-11-4-10-21-14-15-5-3-9-20-13-15/h1-3,5-7,9,13,18,21H,4,8,10-12,14H2,(H,22,23)/t18-/m0/s1
InChIKeyBPACXZBWDZBCBW-SFHVURJKSA-N
MW341.48 g/mol
LogP2.71
Rot. Bonds7

About (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 99585972) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID99585972
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(NCCCNCc1cccnc1)[C@H]1SCCc2ccccc21
InChIInChI=1S/C19H23N3OS/c23-19(18-17-7-2-1-6-16(17)8-12-24-18)22-11-4-10-21-14-15-5-3-9-20-13-15/h1-3,5-7,9,13,18,21H,4,8,10-12,14H2,(H,22,23)/t18-/m0/s1
InChIKeyBPACXZBWDZBCBW-SFHVURJKSA-N
XLogP2.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[3-(pyridin-3-ylmethylamino)propyl]cyclopropane-1-carboxamide
CID 104872228
1,1-dioxo-N-[3-(pyridin-3-ylmethylamino)propyl]thiolane-3-carboxamide
CID 43600587
3-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 86779908
N-[3-(pyridin-3-ylmethylamino)propyl]pyridine-2-carboxamide
CID 43600549
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
3-cyclopentyl-N-[3-(pyridin-3-ylmethylamino)propyl]propanamide
CID 43600543
N-[3-(pyridin-3-ylmethylamino)propyl]pentanamide
CID 43600569
N-(pyridin-3-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509693
(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 96563405
N-[(1-hydroxycyclopentyl)methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 111470169
N-[2-(4-cyclopropyl-1,2,4-triazol-3-yl)ethyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71994790
N-[3-(pyridin-3-ylmethylamino)propyl]octanamide
CID 43600563

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 99585972) is (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(NCCCNCc1cccnc1)[C@H]1SCCc2ccccc21.
What is the InChIKey of (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is BPACXZBWDZBCBW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3OS/c23-19(18-17-7-2-1-6-16(17)8-12-24-18)22-11-4-10-21-14-15-5-3-9-20-13-15/h1-3,5-7,9,13,18,21H,4,8,10-12,14H2,(H,22,23)/t18-/m0/s1.
What are the key properties of (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-(pyridin-3-ylmethylamino)propyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 99585972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).