N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C20H22N4O2S — CID 169049186

IUPACN-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(CC2CCCCO2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C20H22N4O2S/c25-19(18-5-3-10-24(18)13-15-6-8-21-9-7-15)23-20-22-16(14-27-20)12-17-4-1-2-11-26-17/h3,5-10,14,17H,1-2,4,11-13H2,(H,22,23,25)
InChIKeySXYBAFAAGZEDQW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.75
Rot. Bonds6

About N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 169049186) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID169049186
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1nc(CC2CCCCO2)cs1)c1cccn1Cc1ccncc1
InChIInChI=1S/C20H22N4O2S/c25-19(18-5-3-10-24(18)13-15-6-8-21-9-7-15)23-20-22-16(14-27-20)12-17-4-1-2-11-26-17/h3,5-10,14,17H,1-2,4,11-13H2,(H,22,23,25)
InChIKeySXYBAFAAGZEDQW-UHFFFAOYSA-N
XLogP3.75
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 169049186) is N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc(CC2CCCCO2)cs1)c1cccn1Cc1ccncc1.
What is the InChIKey of N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is SXYBAFAAGZEDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-19(18-5-3-10-24(18)13-15-6-8-21-9-7-15)23-20-22-16(14-27-20)12-17-4-1-2-11-26-17/h3,5-10,14,17H,1-2,4,11-13H2,(H,22,23,25).
What are the key properties of N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(oxan-2-ylmethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 169049186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).