N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide

C25H23N5O4S — CID 87871296

IUPACN-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCOc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2n1
InChIInChI=1S/C25H23N5O4S/c1-34-22-13-12-18-24(30-22)35-25(28-18)29-21(32)15-26-20(31)14-19(16-8-4-2-5-9-16)27-23(33)17-10-6-3-7-11-17/h2-13,19H,14-15H2,1H3,(H,26,31)(H,27,33)(H,28,29,32)
InChIKeyUOKMLEVMPVWQRW-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.32
Rot. Bonds9

About N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide

N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide (PubChem CID 87871296) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
PubChem CID87871296
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC NameN-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
SMILESCOc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2n1
InChIInChI=1S/C25H23N5O4S/c1-34-22-13-12-18-24(30-22)35-25(28-18)29-21(32)15-26-20(31)14-19(16-8-4-2-5-9-16)27-23(33)17-10-6-3-7-11-17/h2-13,19H,14-15H2,1H3,(H,26,31)(H,27,33)(H,28,29,32)
InChIKeyUOKMLEVMPVWQRW-UHFFFAOYSA-N
XLogP3.32
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The IUPAC name of N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide (CID 87871296) is N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide.
What is the SMILES notation for N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The canonical SMILES for N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide is COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2n1.
What is the InChIKey of N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
The InChIKey is UOKMLEVMPVWQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-34-22-13-12-18-24(30-22)35-25(28-18)29-21(32)15-26-20(31)14-19(16-8-4-2-5-9-16)27-23(33)17-10-6-3-7-11-17/h2-13,19H,14-15H2,1H3,(H,26,31)(H,27,33)(H,28,29,32).
What are the key properties of N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide?
N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide has a molecular weight of 489.56 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide is sourced from PubChem (CID 87871296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).