N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide

C22H35N3OS — CID 45217294

IUPACN-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCSCCCN1CCC(N2CCCC(C(=O)NCc3ccccc3)C2)CC1
InChIInChI=1S/C22H35N3OS/c1-27-16-6-12-24-14-10-21(11-15-24)25-13-5-9-20(18-25)22(26)23-17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26)
InChIKeyKVOIFPGYQSIIOO-UHFFFAOYSA-N
MW389.61 g/mol
LogP3.23
Rot. Bonds8

About N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide

N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide (PubChem CID 45217294) has the molecular formula C22H35N3OS and a molecular weight of 389.61 g/mol. Its IUPAC name is N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide
PubChem CID45217294
Molecular FormulaC22H35N3OS
Molecular Weight389.61 g/mol
Exact Mass389.25
IUPAC NameN-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide
SMILESCSCCCN1CCC(N2CCCC(C(=O)NCc3ccccc3)C2)CC1
InChIInChI=1S/C22H35N3OS/c1-27-16-6-12-24-14-10-21(11-15-24)25-13-5-9-20(18-25)22(26)23-17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26)
InChIKeyKVOIFPGYQSIIOO-UHFFFAOYSA-N
XLogP3.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-benzyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 25288590
1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 45169933
N-benzyl-1-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 45247244
(3R)-1-[1-(3-fluoropropyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 95560778
(3R)-1-[1-(3-fluoropropyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95539325
(3R)-1-[1-(4-methylpentyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95455862
N-cyclopropyl-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45232924
N-(3-methylbutyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45173463
methyl 2-[[1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carbonyl]amino]acetate
CID 45240399
N-(3-aminopropyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56876392
(3R)-N-[2-(methylamino)-2-oxoethyl]-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95402897
N-(2-amino-2-oxoethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56868255

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide (CID 45217294) is N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide is CSCCCN1CCC(N2CCCC(C(=O)NCc3ccccc3)C2)CC1.
What is the InChIKey of N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide?
The InChIKey is KVOIFPGYQSIIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3OS/c1-27-16-6-12-24-14-10-21(11-15-24)25-13-5-9-20(18-25)22(26)23-17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26).
What are the key properties of N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide?
N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide has a molecular weight of 389.61 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 45217294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).