N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide

C29H30N4OS — CID 4128134

IUPACN-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccncc2)N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C29H30N4OS/c1-21-22(2)35-29(31-28(34)24-9-5-3-6-10-24)26(21)27(23-13-15-30-16-14-23)33-19-17-32(18-20-33)25-11-7-4-8-12-25/h3-16,27H,17-20H2,1-2H3,(H,31,34)
InChIKeyLIWXMSWBEUZVDB-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.92
Rot. Bonds6

About N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide

N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide (PubChem CID 4128134) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
PubChem CID4128134
Molecular FormulaC29H30N4OS
Molecular Weight482.65 g/mol
Exact Mass482.21
IUPAC NameN-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccncc2)N2CCN(c3ccccc3)CC2)c1C
InChIInChI=1S/C29H30N4OS/c1-21-22(2)35-29(31-28(34)24-9-5-3-6-10-24)26(21)27(23-13-15-30-16-14-23)33-19-17-32(18-20-33)25-11-7-4-8-12-25/h3-16,27H,17-20H2,1-2H3,(H,31,34)
InChIKeyLIWXMSWBEUZVDB-UHFFFAOYSA-N
XLogP5.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The IUPAC name of N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide (CID 4128134) is N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(c2ccncc2)N2CCN(c3ccccc3)CC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
The InChIKey is LIWXMSWBEUZVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c1-21-22(2)35-29(31-28(34)24-9-5-3-6-10-24)26(21)27(23-13-15-30-16-14-23)33-19-17-32(18-20-33)25-11-7-4-8-12-25/h3-16,27H,17-20H2,1-2H3,(H,31,34).
What are the key properties of N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide?
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide has a molecular weight of 482.65 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 4128134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).