4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide

C21H30N4OS — CID 68970752

IUPAC4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
SMILESCC(CCN)N1CCC(N(Cc2ccsc2)c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C21H30N4OS/c1-16(6-10-22)24-11-7-20(8-12-24)25(14-17-9-13-27-15-17)19-4-2-18(3-5-19)21(23)26/h2-5,9,13,15-16,20H,6-8,10-12,14,22H2,1H3,(H2,23,26)
InChIKeyZVBHQLYTFWJGIK-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.06
Rot. Bonds8

About 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide

4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide (PubChem CID 68970752) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide.

Molecular Properties

Compound Name4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
PubChem CID68970752
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide
SMILESCC(CCN)N1CCC(N(Cc2ccsc2)c2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C21H30N4OS/c1-16(6-10-22)24-11-7-20(8-12-24)25(14-17-9-13-27-15-17)19-4-2-18(3-5-19)21(23)26/h2-5,9,13,15-16,20H,6-8,10-12,14,22H2,1H3,(H2,23,26)
InChIKeyZVBHQLYTFWJGIK-UHFFFAOYSA-N
XLogP3.06
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 800191
Thiophene-2-carboxylic acid {4-[2-(4-phenyl-piperazin-1-yl)-ethyl]-cyclohexyl}-amide
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CID 155566355

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide?
The IUPAC name of 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide (CID 68970752) is 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide.
What is the SMILES notation for 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide?
The canonical SMILES for 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide is CC(CCN)N1CCC(N(Cc2ccsc2)c2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide?
The InChIKey is ZVBHQLYTFWJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-16(6-10-22)24-11-7-20(8-12-24)25(14-17-9-13-27-15-17)19-4-2-18(3-5-19)21(23)26/h2-5,9,13,15-16,20H,6-8,10-12,14,22H2,1H3,(H2,23,26).
What are the key properties of 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide?
4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide has a molecular weight of 386.57 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-aminobutan-2-yl)piperidin-4-yl]-(thiophen-3-ylmethyl)amino]benzamide is sourced from PubChem (CID 68970752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).