N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide

C27H34N2O2S2 — CID 162673648

IUPACN-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide
SMILESCc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C
InChIInChI=1S/C27H34N2O2S2/c1-19-12-15-32-25(19)23(26-20(2)13-16-33-26)11-8-14-29(4)24(17-21(3)30)27(31)28-18-22-9-6-5-7-10-22/h5-7,9-13,15-16,21,24,30H,8,14,17-18H2,1-4H3,(H,28,31)
InChIKeyMEUUMBPFQFBEEL-UHFFFAOYSA-N
MW482.72 g/mol
LogP5.64
Rot. Bonds11

About N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide

N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide (PubChem CID 162673648) has the molecular formula C27H34N2O2S2 and a molecular weight of 482.72 g/mol. Its IUPAC name is N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide.

Molecular Properties

Compound NameN-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide
PubChem CID162673648
Molecular FormulaC27H34N2O2S2
Molecular Weight482.72 g/mol
Exact Mass482.21
IUPAC NameN-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide
SMILESCc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C
InChIInChI=1S/C27H34N2O2S2/c1-19-12-15-32-25(19)23(26-20(2)13-16-33-26)11-8-14-29(4)24(17-21(3)30)27(31)28-18-22-9-6-5-7-10-22/h5-7,9-13,15-16,21,24,30H,8,14,17-18H2,1-4H3,(H,28,31)
InChIKeyMEUUMBPFQFBEEL-UHFFFAOYSA-N
XLogP5.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide?
The IUPAC name of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide (CID 162673648) is N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide.
What is the SMILES notation for N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide?
The canonical SMILES for N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide is Cc1ccsc1C(=CCCN(C)C(CC(C)O)C(=O)NCc1ccccc1)c1sccc1C.
What is the InChIKey of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide?
The InChIKey is MEUUMBPFQFBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S2/c1-19-12-15-32-25(19)23(26-20(2)13-16-33-26)11-8-14-29(4)24(17-21(3)30)27(31)28-18-22-9-6-5-7-10-22/h5-7,9-13,15-16,21,24,30H,8,14,17-18H2,1-4H3,(H,28,31).
What are the key properties of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide?
N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide has a molecular weight of 482.72 g/mol, XLogP of 5.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-4-hydroxypentanamide is sourced from PubChem (CID 162673648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).