pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate

C28H27N5O4S — CID 24753857

IUPACpyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate
SMILESCN(C)C(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C28H27N5O4S/c1-33(2)27(35)25(32-28(36)37-17-18-5-3-13-30-16-18)19-7-9-20(10-8-19)26(34)31-23-15-21(11-12-22(23)29)24-6-4-14-38-24/h3-16,25H,17,29H2,1-2H3,(H,31,34)(H,32,36)
InChIKeyGJOVPKOZSZUSDE-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.70
Rot. Bonds8

About pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate

pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate (PubChem CID 24753857) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate
PubChem CID24753857
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Namepyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate
SMILESCN(C)C(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIInChI=1S/C28H27N5O4S/c1-33(2)27(35)25(32-28(36)37-17-18-5-3-13-30-16-18)19-7-9-20(10-8-19)26(34)31-23-15-21(11-12-22(23)29)24-6-4-14-38-24/h3-16,25H,17,29H2,1-2H3,(H,31,34)(H,32,36)
InChIKeyGJOVPKOZSZUSDE-UHFFFAOYSA-N
XLogP4.70
TPSA126.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate (CID 24753857) is pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate is CN(C)C(=O)C(NC(=O)OCc1cccnc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate?
The InChIKey is GJOVPKOZSZUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-33(2)27(35)25(32-28(36)37-17-18-5-3-13-30-16-18)19-7-9-20(10-8-19)26(34)31-23-15-21(11-12-22(23)29)24-6-4-14-38-24/h3-16,25H,17,29H2,1-2H3,(H,31,34)(H,32,36).
What are the key properties of pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate?
pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate has a molecular weight of 529.62 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-(dimethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 24753857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).