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

C27H27N5OS — CID 154667700

IUPACN-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)=C2CC2)c1
InChIInChI=1S/C27H27N5OS/c1-32-11-10-23(16-32)26(33)29-15-24(19-8-9-19)30-27-31-25(17-34-27)22-7-3-6-21(13-22)20-5-2-4-18(12-20)14-28/h2-7,10-13,16-17H,8-9,14-15,28H2,1H3,(H,29,33)(H,30,31)
InChIKeyMHIWNCGTVDSLII-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.16
Rot. Bonds8

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

N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide (PubChem CID 154667700) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide
PubChem CID154667700
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC NameN-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide
SMILESCn1ccc(C(=O)NCC(Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)=C2CC2)c1
InChIInChI=1S/C27H27N5OS/c1-32-11-10-23(16-32)26(33)29-15-24(19-8-9-19)30-27-31-25(17-34-27)22-7-3-6-21(13-22)20-5-2-4-18(12-20)14-28/h2-7,10-13,16-17H,8-9,14-15,28H2,1H3,(H,29,33)(H,30,31)
InChIKeyMHIWNCGTVDSLII-UHFFFAOYSA-N
XLogP5.16
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.16
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-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 155037500
N-[2-cyclobutylidene-2-[[4-(3-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]amino]ethyl]-1-methylpyrrole-3-carboxamide;ethane
CID 154669914
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
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
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-cyclobutylidene-2-[[4-[3-(4-hydroxycyclohexyl)phenyl]-1,3-thiazol-2-yl]amino]ethyl]-1-methylsulfinylpyrrole-3-carboxamide
CID 155037238
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-(3-hydroxypiperidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-1-methylpyrrole-3-carboxamide
CID 154668876
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
1-methyl-N-[1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]propan-2-yl]pyrrole-3-carboxamide
CID 154667976

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide?
The IUPAC name of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide (CID 154667700) is N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-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-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide?
The canonical SMILES for N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide is Cn1ccc(C(=O)NCC(Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)=C2CC2)c1.
What is the InChIKey of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide?
The InChIKey is MHIWNCGTVDSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-32-11-10-23(16-32)26(33)29-15-24(19-8-9-19)30-27-31-25(17-34-27)22-7-3-6-21(13-22)20-5-2-4-18(12-20)14-28/h2-7,10-13,16-17H,8-9,14-15,28H2,1H3,(H,29,33)(H,30,31).
What are the key properties of N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide?
N-[2-[[4-[3-[3-(aminomethyl)phenyl]phenyl]-1,3-thiazol-2-yl]amino]-2-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 5.16, 8 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-cyclopropylideneethyl]-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 154667700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).