N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

C23H29N5OS — CID 78900621

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(C)n(-c4nccs4)c3C)cc2)CC1
InChIInChI=1S/C23H29N5OS/c1-4-26-10-12-27(13-11-26)16-19-5-7-20(8-6-19)25-22(29)21-15-17(2)28(18(21)3)23-24-9-14-30-23/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,25,29)
InChIKeyXZMGYFDWMCDYQO-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.94
Rot. Bonds6

About N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (PubChem CID 78900621) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
PubChem CID78900621
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(C)n(-c4nccs4)c3C)cc2)CC1
InChIInChI=1S/C23H29N5OS/c1-4-26-10-12-27(13-11-26)16-19-5-7-20(8-6-19)25-22(29)21-15-17(2)28(18(21)3)23-24-9-14-30-23/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,25,29)
InChIKeyXZMGYFDWMCDYQO-UHFFFAOYSA-N
XLogP3.94
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide (CID 78900621) is N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(C)n(-c4nccs4)c3C)cc2)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
The InChIKey is XZMGYFDWMCDYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-4-26-10-12-27(13-11-26)16-19-5-7-20(8-6-19)25-22(29)21-15-17(2)28(18(21)3)23-24-9-14-30-23/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,25,29).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide has a molecular weight of 423.59 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 78900621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).