N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide

C27H25N5O2S — CID 26345078

IUPACN-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
SMILESCc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1cccn1-c1cccnc1
InChIInChI=1S/C27H25N5O2S/c1-19-25(17-31(2)16-22-8-6-13-32(22)21-7-5-12-28-15-21)30-27(34-19)23-9-3-4-10-24(23)29-26(33)20-11-14-35-18-20/h3-15,18H,16-17H2,1-2H3,(H,29,33)
InChIKeyFSPLZTKQSHZITO-UHFFFAOYSA-N
MW483.60 g/mol
LogP5.78
Rot. Bonds8

About N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide

N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide (PubChem CID 26345078) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
PubChem CID26345078
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC NameN-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide
SMILESCc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1cccn1-c1cccnc1
InChIInChI=1S/C27H25N5O2S/c1-19-25(17-31(2)16-22-8-6-13-32(22)21-7-5-12-28-15-21)30-27(34-19)23-9-3-4-10-24(23)29-26(33)20-11-14-35-18-20/h3-15,18H,16-17H2,1-2H3,(H,29,33)
InChIKeyFSPLZTKQSHZITO-UHFFFAOYSA-N
XLogP5.78
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
The IUPAC name of N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide (CID 26345078) is N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
The canonical SMILES for N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide is Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1cccn1-c1cccnc1.
What is the InChIKey of N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
The InChIKey is FSPLZTKQSHZITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-19-25(17-31(2)16-22-8-6-13-32(22)21-7-5-12-28-15-21)30-27(34-19)23-9-3-4-10-24(23)29-26(33)20-11-14-35-18-20/h3-15,18H,16-17H2,1-2H3,(H,29,33).
What are the key properties of N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide?
N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide has a molecular weight of 483.60 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-methyl-4-[[methyl-[(1-pyridin-3-ylpyrrol-2-yl)methyl]amino]methyl]-1,3-oxazol-2-yl]phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 26345078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).