2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

C25H30N4OS2 — CID 60553708

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCC(C)N2CCN(c3ccccc3)CC2)cs1
InChIInChI=1S/C25H30N4OS2/c1-19(28-12-14-29(15-13-28)22-8-4-3-5-9-22)16-26-25(30)23-10-6-7-11-24(23)32-18-21-17-31-20(2)27-21/h3-11,17,19H,12-16,18H2,1-2H3,(H,26,30)
InChIKeyPKRBIOODNACRMA-UHFFFAOYSA-N
MW466.68 g/mol
LogP4.68
Rot. Bonds8

About 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 60553708) has the molecular formula C25H30N4OS2 and a molecular weight of 466.68 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID60553708
Molecular FormulaC25H30N4OS2
Molecular Weight466.68 g/mol
Exact Mass466.19
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCC(C)N2CCN(c3ccccc3)CC2)cs1
InChIInChI=1S/C25H30N4OS2/c1-19(28-12-14-29(15-13-28)22-8-4-3-5-9-22)16-26-25(30)23-10-6-7-11-24(23)32-18-21-17-31-20(2)27-21/h3-11,17,19H,12-16,18H2,1-2H3,(H,26,30)
InChIKeyPKRBIOODNACRMA-UHFFFAOYSA-N
XLogP4.68
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.68
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 60553708) is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide is Cc1nc(CSc2ccccc2C(=O)NCC(C)N2CCN(c3ccccc3)CC2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is PKRBIOODNACRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4OS2/c1-19(28-12-14-29(15-13-28)22-8-4-3-5-9-22)16-26-25(30)23-10-6-7-11-24(23)32-18-21-17-31-20(2)27-21/h3-11,17,19H,12-16,18H2,1-2H3,(H,26,30).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide?
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 466.68 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[2-(4-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 60553708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).