4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide

C23H31N3O2S — CID 9181013

IUPAC4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)20-6-4-19(5-7-20)22(28)24-10-8-21(27)26-13-11-25(12-14-26)16-18-9-15-29-17-18/h4-7,9,15,17H,8,10-14,16H2,1-3H3,(H,24,28)
InChIKeyOLSBZQJEZBNVFR-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.51
Rot. Bonds6

About 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide

4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide (PubChem CID 9181013) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
PubChem CID9181013
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C23H31N3O2S/c1-23(2,3)20-6-4-19(5-7-20)22(28)24-10-8-21(27)26-13-11-25(12-14-26)16-18-9-15-29-17-18/h4-7,9,15,17H,8,10-14,16H2,1-3H3,(H,24,28)
InChIKeyOLSBZQJEZBNVFR-UHFFFAOYSA-N
XLogP3.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964230
2-chloro-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 9180673
4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
N'-(4-methylbenzoyl)-4-(thiophen-3-ylmethyl)piperazine-1-carbohydrazide
CID 17412335
4-tert-butyl-N-[3-oxo-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propyl]benzamide
CID 24590870
4-hydroxy-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 79200562
1-[3-[(4-tert-butylbenzoyl)amino]propanoyl]piperidine-4-carboxylic acid
CID 119349224
2-(propan-2-ylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 54869915
5-chloro-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 54874778
N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 38991392
N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345
N-(3-oxo-3-piperazin-1-ylpropyl)thiophene-3-carboxamide
CID 119402669

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide (CID 9181013) is 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide?
The InChIKey is OLSBZQJEZBNVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-23(2,3)20-6-4-19(5-7-20)22(28)24-10-8-21(27)26-13-11-25(12-14-26)16-18-9-15-29-17-18/h4-7,9,15,17H,8,10-14,16H2,1-3H3,(H,24,28).
What are the key properties of 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide?
4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide has a molecular weight of 413.59 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-oxo-3-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 9181013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).