N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

C24H23N5O2S — CID 155037500

IUPACN-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)c1
InChIInChI=1S/C24H23N5O2S/c1-29-9-8-20(14-29)23(31)26-13-22(30)28-24-27-21(15-32-24)19-7-3-6-18(11-19)17-5-2-4-16(10-17)12-25/h2-11,14-15H,12-13,25H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyUHIRCYWYMDGSMC-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.64
Rot. Bonds7

About N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide

N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (PubChem CID 155037500) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
PubChem CID155037500
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)c1
InChIInChI=1S/C24H23N5O2S/c1-29-9-8-20(14-29)23(31)26-13-22(30)28-24-27-21(15-32-24)19-7-3-6-18(11-19)17-5-2-4-16(10-17)12-25/h2-11,14-15H,12-13,25H2,1H3,(H,26,31)(H,27,28,30)
InChIKeyUHIRCYWYMDGSMC-UHFFFAOYSA-N
XLogP3.64
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide
CID 154667700
N-[2-[[4-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037029
1-methyl-N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]pyrrole-3-carboxamide
CID 154667811
1-tert-butyl-N-[2-[[4-[3-(hydroxymethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154668412
1-(2-aminoethyl)-N-[2-oxo-2-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154669257
N-[2-[[4-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154667679
N-[2-[[4-[3-(4-hydroxy-3-methylpiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668263
N-[2-[[4-[3-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668876
1-(1-hydroxy-2-methylpropan-2-yl)-N-[2-[[4-[3-(1-methylpyrazol-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]pyrrole-3-carboxamide
CID 154667728
1-methyl-N-[2-oxo-2-[[4-[3-[[(3S)-oxolan-3-yl]methoxy]phenyl]-1,3-thiazol-2-yl]amino]ethyl]pyrrole-3-carboxamide
CID 154668170
N-[2-[[4-[3-[2-[(dimethylamino)methyl]-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 155036825
N-[2-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-(2-cyanopropan-2-yl)pyrrole-3-carboxamide
CID 154668270

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide (CID 155037500) is N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)c1.
What is the InChIKey of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
The InChIKey is UHIRCYWYMDGSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-29-9-8-20(14-29)23(31)26-13-22(30)28-24-27-21(15-32-24)19-7-3-6-18(11-19)17-5-2-4-16(10-17)12-25/h2-11,14-15H,12-13,25H2,1H3,(H,26,31)(H,27,28,30).
What are the key properties of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide?
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 155037500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).