(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H22N2OS — CID 166255511

IUPAC(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCC1CSC1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C20H22N2OS/c23-20(21-12-15-13-24-14-15)22-11-10-16-6-4-5-9-18(16)19(22)17-7-2-1-3-8-17/h1-9,15,19H,10-14H2,(H,21,23)/t19-/m0/s1
InChIKeyRJJXEMWRZVKIQI-IBGZPJMESA-N
MW338.48 g/mol
LogP3.71
Rot. Bonds3

About (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 166255511) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID166255511
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCC1CSC1)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIInChI=1S/C20H22N2OS/c23-20(21-12-15-13-24-14-15)22-11-10-16-6-4-5-9-18(16)19(22)17-7-2-1-3-8-17/h1-9,15,19H,10-14H2,(H,21,23)/t19-/m0/s1
InChIKeyRJJXEMWRZVKIQI-IBGZPJMESA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 11617195
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
(1S)-1-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397523
(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
(1S)-N-(2-chlorophenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391656
2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 166299763
tert-butyl 3-[[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 175596649
N-propyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110400562
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 166255511) is (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NCC1CSC1)N1CCc2ccccc2[C@@H]1c1ccccc1.
What is the InChIKey of (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is RJJXEMWRZVKIQI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2OS/c23-20(21-12-15-13-24-14-15)22-11-10-16-6-4-5-9-18(16)19(22)17-7-2-1-3-8-17/h1-9,15,19H,10-14H2,(H,21,23)/t19-/m0/s1.
What are the key properties of (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-N-(thietan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 166255511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).