(E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C29H37N3OS — CID 155553082

IUPAC(E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1ccsc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C29H37N3OS/c1-24(2)32(19-15-28-16-20-34-23-28)22-27-11-9-25(10-12-27)7-4-3-5-18-31-29(33)14-13-26-8-6-17-30-21-26/h6,8-14,16-17,20-21,23-24H,3-5,7,15,18-19,22H2,1-2H3,(H,31,33)/b14-13+
InChIKeyUBDYSFPRUABFHF-BUHFOSPRSA-N
MW475.70 g/mol
LogP6.14
Rot. Bonds14

About (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155553082) has the molecular formula C29H37N3OS and a molecular weight of 475.70 g/mol. Its IUPAC name is (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155553082
Molecular FormulaC29H37N3OS
Molecular Weight475.70 g/mol
Exact Mass475.27
IUPAC Name(E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1ccsc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C29H37N3OS/c1-24(2)32(19-15-28-16-20-34-23-28)22-27-11-9-25(10-12-27)7-4-3-5-18-31-29(33)14-13-26-8-6-17-30-21-26/h6,8-14,16-17,20-21,23-24H,3-5,7,15,18-19,22H2,1-2H3,(H,31,33)/b14-13+
InChIKeyUBDYSFPRUABFHF-BUHFOSPRSA-N
XLogP6.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 155553082) is (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1ccsc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is UBDYSFPRUABFHF-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H37N3OS/c1-24(2)32(19-15-28-16-20-34-23-28)22-27-11-9-25(10-12-27)7-4-3-5-18-31-29(33)14-13-26-8-6-17-30-21-26/h6,8-14,16-17,20-21,23-24H,3-5,7,15,18-19,22H2,1-2H3,(H,31,33)/b14-13+.
What are the key properties of (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 475.70 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[propan-2-yl(2-thiophen-3-ylethyl)amino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155553082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).