4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

C21H27BrN2OS — CID 18284230

IUPAC4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCc1ccc(Br)s1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H27BrN2OS/c22-20-12-11-19(26-20)5-4-6-21(25)23-15-17-7-9-18(10-8-17)16-24-13-2-1-3-14-24/h7-12H,1-6,13-16H2,(H,23,25)
InChIKeyUVFCBMNXLUUOFG-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.14
Rot. Bonds8

About 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 18284230) has the molecular formula C21H27BrN2OS and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID18284230
Molecular FormulaC21H27BrN2OS
Molecular Weight435.43 g/mol
Exact Mass434.10
IUPAC Name4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESO=C(CCCc1ccc(Br)s1)NCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C21H27BrN2OS/c22-20-12-11-19(26-20)5-4-6-21(25)23-15-17-7-9-18(10-8-17)16-24-13-2-1-3-14-24/h7-12H,1-6,13-16H2,(H,23,25)
InChIKeyUVFCBMNXLUUOFG-UHFFFAOYSA-N
XLogP5.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
2,2-dimethyl-N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]propanamide
CID 32758147
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 27889825
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
4-(5-bromothiophen-2-yl)-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 115701308
3-[4-(5-bromothiophen-2-yl)butanoylamino]propanoic acid
CID 43354897
3-(2,4-dichlorophenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46578509
4-bromo-N-[3-oxo-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]propyl]benzamide
CID 41311410
3-benzylsulfanyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 46767858

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (CID 18284230) is 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is O=C(CCCc1ccc(Br)s1)NCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is UVFCBMNXLUUOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2OS/c22-20-12-11-19(26-20)5-4-6-21(25)23-15-17-7-9-18(10-8-17)16-24-13-2-1-3-14-24/h7-12H,1-6,13-16H2,(H,23,25).
What are the key properties of 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 435.43 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 18284230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).