4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride

C16H24BrClN2OS — CID 119461530

IUPAC4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
SMILESCl.O=C(CCCSc1ccc(Br)cc1)NCC1CCCNC1
InChIInChI=1S/C16H23BrN2OS.ClH/c17-14-5-7-15(8-6-14)21-10-2-4-16(20)19-12-13-3-1-9-18-11-13;/h5-8,13,18H,1-4,9-12H2,(H,19,20);1H
InChIKeyCGHZGOKLMRHBKP-UHFFFAOYSA-N
MW407.81 g/mol
LogP3.86
Rot. Bonds7

About 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride

4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride (PubChem CID 119461530) has the molecular formula C16H24BrClN2OS and a molecular weight of 407.81 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
PubChem CID119461530
Molecular FormulaC16H24BrClN2OS
Molecular Weight407.81 g/mol
Exact Mass406.05
IUPAC Name4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
SMILESCl.O=C(CCCSc1ccc(Br)cc1)NCC1CCCNC1
InChIInChI=1S/C16H23BrN2OS.ClH/c17-14-5-7-15(8-6-14)21-10-2-4-16(20)19-12-13-3-1-9-18-11-13;/h5-8,13,18H,1-4,9-12H2,(H,19,20);1H
InChIKeyCGHZGOKLMRHBKP-UHFFFAOYSA-N
XLogP3.86
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-3-(4-bromophenyl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119463786
4-(5-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119464147
3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120946343
3-(3-bromophenyl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119462406
2-(3-bromophenyl)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 75417754
3-(4-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119464662
3-(2-fluorophenyl)sulfanyl-N-(piperidin-3-ylmethyl)propanamide
CID 119462366
2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide
CID 119551624
4-(4-fluorophenyl)-4-oxo-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
CID 119462905
2-(4-bromophenyl)-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119557338
3-(2-bromo-5-chlorophenyl)-N-(piperidin-3-ylmethyl)propanamide;hydrochloride
CID 119461638

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride (CID 119461530) is 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride is Cl.O=C(CCCSc1ccc(Br)cc1)NCC1CCCNC1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
The InChIKey is CGHZGOKLMRHBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS.ClH/c17-14-5-7-15(8-6-14)21-10-2-4-16(20)19-12-13-3-1-9-18-11-13;/h5-8,13,18H,1-4,9-12H2,(H,19,20);1H.
What are the key properties of 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride?
4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride has a molecular weight of 407.81 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride is sourced from PubChem (CID 119461530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).