2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide

C24H25N5O3S — CID 123912942

IUPAC2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide
SMILESCOc1cccc2c1CN(C1CC=C(C(=O)Nc3cnccc3N3CCC=NCC3)S1)C2=O
InChIInChI=1S/C24H25N5O3S/c1-32-20-5-2-4-16-17(20)15-29(24(16)31)22-7-6-21(33-22)23(30)27-18-14-26-10-8-19(18)28-12-3-9-25-11-13-28/h2,4-6,8-10,14,22H,3,7,11-13,15H2,1H3,(H,27,30)
InChIKeyLKMKEXPLHGGIOF-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.31
Rot. Bonds5

About 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide

2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide (PubChem CID 123912942) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide.

Molecular Properties

Compound Name2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide
PubChem CID123912942
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide
SMILESCOc1cccc2c1CN(C1CC=C(C(=O)Nc3cnccc3N3CCC=NCC3)S1)C2=O
InChIInChI=1S/C24H25N5O3S/c1-32-20-5-2-4-16-17(20)15-29(24(16)31)22-7-6-21(33-22)23(30)27-18-14-26-10-8-19(18)28-12-3-9-25-11-13-28/h2,4-6,8-10,14,22H,3,7,11-13,15H2,1H3,(H,27,30)
InChIKeyLKMKEXPLHGGIOF-UHFFFAOYSA-N
XLogP3.31
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide with MolForge

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Related Compounds

6-(6,7-dimethoxy-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 25174567
6-[(2-methoxyphenyl)carbamoylamino]-N-(4-piperazin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 25176017
N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-3-pyridinyl]-2-(5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 59332345
tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-[3-[[6-(5-methoxy-3-oxo-1H-isoindol-2-yl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
CID 162085304
2-amino-N-(4-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 118135132
5,6-dimethoxy-2-[4-[1-[(4-piperazin-1-yl-3-pyridinyl)amino]ethenyl]-1,3-thiazol-2-yl]-3H-isoindol-1-one;ethane
CID 143665944
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 59332017
N-[4-[(3S)-3-ethenylpiperazin-1-yl]-3-pyridinyl]-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 143666132
3-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 77107522
6-indazol-1-yl-N-(4-piperidin-1-yl-3-pyridinyl)pyridine-2-carboxamide
CID 143750698
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
CID 59569538
CID 71035586
CID 71035586

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide?
The IUPAC name of 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide (CID 123912942) is 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide.
What is the SMILES notation for 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide?
The canonical SMILES for 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide is COc1cccc2c1CN(C1CC=C(C(=O)Nc3cnccc3N3CCC=NCC3)S1)C2=O.
What is the InChIKey of 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide?
The InChIKey is LKMKEXPLHGGIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-32-20-5-2-4-16-17(20)15-29(24(16)31)22-7-6-21(33-22)23(30)27-18-14-26-10-8-19(18)28-12-3-9-25-11-13-28/h2,4-6,8-10,14,22H,3,7,11-13,15H2,1H3,(H,27,30).
What are the key properties of 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide?
2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide has a molecular weight of 463.56 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3-oxo-1H-isoindol-2-yl)-N-[4-(2,3,5,6-tetrahydro-1,4-diazepin-4-yl)-3-pyridinyl]-2,3-dihydrothiophene-5-carboxamide is sourced from PubChem (CID 123912942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).