3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide

C30H38N4O2S — CID 10279577

IUPAC3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide
SMILESCC(C)N(C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3cccs3)CC2)cc1)C(C)C
InChIInChI=1S/C30H38N4O2S/c1-21(2)33(22(3)4)30(36)23-10-12-25(13-11-23)34(27-8-5-7-24(19-27)29(31)35)26-14-16-32(17-15-26)20-28-9-6-18-37-28/h5-13,18-19,21-22,26H,14-17,20H2,1-4H3,(H2,31,35)
InChIKeyRIAQYKDQWDIBSB-UHFFFAOYSA-N
MW518.73 g/mol
LogP5.91
Rot. Bonds9

About 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide

3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide (PubChem CID 10279577) has the molecular formula C30H38N4O2S and a molecular weight of 518.73 g/mol. Its IUPAC name is 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide.

Molecular Properties

Compound Name3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide
PubChem CID10279577
Molecular FormulaC30H38N4O2S
Molecular Weight518.73 g/mol
Exact Mass518.27
IUPAC Name3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide
SMILESCC(C)N(C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3cccs3)CC2)cc1)C(C)C
InChIInChI=1S/C30H38N4O2S/c1-21(2)33(22(3)4)30(36)23-10-12-25(13-11-23)34(27-8-5-7-24(19-27)29(31)35)26-14-16-32(17-15-26)20-28-9-6-18-37-28/h5-13,18-19,21-22,26H,14-17,20H2,1-4H3,(H2,31,35)
InChIKeyRIAQYKDQWDIBSB-UHFFFAOYSA-N
XLogP5.91
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide?
The IUPAC name of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide (CID 10279577) is 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide.
What is the SMILES notation for 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide?
The canonical SMILES for 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide is CC(C)N(C(=O)c1ccc(N(c2cccc(C(N)=O)c2)C2CCN(Cc3cccs3)CC2)cc1)C(C)C.
What is the InChIKey of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide?
The InChIKey is RIAQYKDQWDIBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2S/c1-21(2)33(22(3)4)30(36)23-10-12-25(13-11-23)34(27-8-5-7-24(19-27)29(31)35)26-14-16-32(17-15-26)20-28-9-6-18-37-28/h5-13,18-19,21-22,26H,14-17,20H2,1-4H3,(H2,31,35).
What are the key properties of 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide?
3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide has a molecular weight of 518.73 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[di(propan-2-yl)carbamoyl]-N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]anilino]benzamide is sourced from PubChem (CID 10279577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).