N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide

C23H31N3O2S — CID 170623052

IUPACN-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCSN1CCC(N(CC2CCO2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C23H31N3O2S/c1-2-3-14-29-25-11-8-20(9-12-25)26(17-21-10-13-28-21)23(27)22-15-18-6-4-5-7-19(18)16-24-22/h4-7,15-16,20-21H,2-3,8-14,17H2,1H3
InChIKeyBPNPWAYFVHQJJB-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.38
Rot. Bonds8

About N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide

N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide (PubChem CID 170623052) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide
PubChem CID170623052
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC NameN-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide
SMILESCCCCSN1CCC(N(CC2CCO2)C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C23H31N3O2S/c1-2-3-14-29-25-11-8-20(9-12-25)26(17-21-10-13-28-21)23(27)22-15-18-6-4-5-7-19(18)16-24-22/h4-7,15-16,20-21H,2-3,8-14,17H2,1H3
InChIKeyBPNPWAYFVHQJJB-UHFFFAOYSA-N
XLogP4.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-butylsulfonylpiperidin-4-yl)-N-(1H-pyrrol-2-ylmethyl)isoquinoline-3-carboxamide
CID 170623183
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
CID 45176515
N-cyclohexylisoquinoline-3-carbohydrazide;hydrochloride
CID 160997611
5-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3R)-thiolan-3-yl]pyridine-2-carboxamide
CID 97078581
5-[[(2R)-oxolan-2-yl]methyl-[(3R)-thiolan-3-yl]carbamoyl]pyridine-2-carboxylic acid
CID 125153508
N-[2-[(3S)-1-methylpiperidin-3-yl]ethyl]isoquinoline-3-carboxamide
CID 95194154
isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95861198
6-oxo-N-(oxolan-2-ylmethyl)-1-propyl-N-(thiolan-3-yl)pyridazine-3-carboxamide
CID 55613399
7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-(oxolan-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 46968805
7-tert-butyl-N-(1-methylpiperidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 51584022
N-[[(2S)-oxolan-2-yl]methyl]-N-[(3S)-thiolan-3-yl]isoquinoline-1-carboxamide
CID 95326524
N-cyclopentyl-4-fluoro-N-[[4-(quinoxaline-2-carbonyl)morpholin-2-yl]methyl]benzamide
CID 42861747

Frequently Asked Questions

What is the IUPAC name of N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide?
The IUPAC name of N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide (CID 170623052) is N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide is CCCCSN1CCC(N(CC2CCO2)C(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide?
The InChIKey is BPNPWAYFVHQJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-2-3-14-29-25-11-8-20(9-12-25)26(17-21-10-13-28-21)23(27)22-15-18-6-4-5-7-19(18)16-24-22/h4-7,15-16,20-21H,2-3,8-14,17H2,1H3.
What are the key properties of N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide?
N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butylsulfanylpiperidin-4-yl)-N-(oxetan-2-ylmethyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 170623052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).