pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate

C24H21N5O3S — CID 25152885

IUPACpyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2cccs2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C24H21N5O3S/c25-19-9-10-20(21-4-2-12-33-21)28-22(19)29-23(30)18-7-5-16(6-8-18)14-27-24(31)32-15-17-3-1-11-26-13-17/h1-13H,14-15,25H2,(H,27,31)(H,28,29,30)
InChIKeyRUMSYHUBEPLVQG-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.47
Rot. Bonds7

About pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 25152885) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
PubChem CID25152885
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Namepyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
SMILESNc1ccc(-c2cccs2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C24H21N5O3S/c25-19-9-10-20(21-4-2-12-33-21)28-22(19)29-23(30)18-7-5-16(6-8-18)14-27-24(31)32-15-17-3-1-11-26-13-17/h1-13H,14-15,25H2,(H,27,31)(H,28,29,30)
InChIKeyRUMSYHUBEPLVQG-UHFFFAOYSA-N
XLogP4.47
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate (CID 25152885) is pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(-c2cccs2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate?
The InChIKey is RUMSYHUBEPLVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c25-19-9-10-20(21-4-2-12-33-21)28-22(19)29-23(30)18-7-5-16(6-8-18)14-27-24(31)32-15-17-3-1-11-26-13-17/h1-13H,14-15,25H2,(H,27,31)(H,28,29,30).
What are the key properties of pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 459.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[(3-amino-6-thiophen-2-yl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 25152885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).