[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone

C20H24N2OS — CID 14499779

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H24N2OS/c23-20(19-8-12-24-15-19)22-10-5-16(6-11-22)13-21-9-7-17-3-1-2-4-18(17)14-21/h1-4,8,12,15-16H,5-7,9-11,13-14H2
InChIKeyVPEDNMRYDDQIGQ-UHFFFAOYSA-N
MW340.49 g/mol
LogP3.66
Rot. Bonds3

About [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone

[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 14499779) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID14499779
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC(CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C20H24N2OS/c23-20(19-8-12-24-15-19)22-10-5-16(6-11-22)13-21-9-7-17-3-1-2-4-18(17)14-21/h1-4,8,12,15-16H,5-7,9-11,13-14H2
InChIKeyVPEDNMRYDDQIGQ-UHFFFAOYSA-N
XLogP3.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
(5-bromothiophen-2-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone
CID 2225166
(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-thiophen-2-ylmethanone
CID 2567966
(4,5-dibromothiophen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 4846218
2-{[1-(Thien-2-ylsulfonyl)piperidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 3236597
[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-(2-thienyl)methanone
CID 489822
4-Benzylpiperazinyl 2-thienyl ketone
CID 757483
[(1S,2R)-2-(aminomethyl)-1-thiophen-3-ylcyclopropyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 44448357
Thiophene-2-carboxamide, N-benzyl-N-tert-butyl-
CID 574008
[4-(1-Benzylpiperidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 1131749
2,2-Diphenyl-1-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-ethanone
CID 1147951
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-thienylsulfonyl)-4-piperidyl]methanone
CID 1190351

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone (CID 14499779) is [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC(CN2CCc3ccccc3C2)CC1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is VPEDNMRYDDQIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c23-20(19-8-12-24-15-19)22-10-5-16(6-11-22)13-21-9-7-17-3-1-2-4-18(17)14-21/h1-4,8,12,15-16H,5-7,9-11,13-14H2.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone?
[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 340.49 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 14499779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).