2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone

C24H27N7O2S — CID 134422757

IUPAC2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5C)cc4s3)c2)CC1
InChIInChI=1S/C24H27N7O2S/c1-16-19(14-26-29-16)17-4-5-20-21(12-17)34-24(27-20)28-22-13-18(6-7-25-22)30-8-3-9-31(11-10-30)23(32)15-33-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyRLNDIMYSFJNOQX-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.82
Rot. Bonds6

About 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone

2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 134422757) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID134422757
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5C)cc4s3)c2)CC1
InChIInChI=1S/C24H27N7O2S/c1-16-19(14-26-29-16)17-4-5-20-21(12-17)34-24(27-20)28-22-13-18(6-7-25-22)30-8-3-9-31(11-10-30)23(32)15-33-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,29)(H,25,27,28)
InChIKeyRLNDIMYSFJNOQX-UHFFFAOYSA-N
XLogP3.82
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

6-(5-methyl-1H-pyrazol-4-yl)-N-[4-(4-methylsulfinylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 134422602
2-methoxy-1-[3-methyl-4-[2-[[5-(5-methyl-1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]piperazin-1-yl]ethanone
CID 90121815
N-[4-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 90121659
N-[4-(isoindol-2-ylmethyl)-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 154975971
2-propan-2-yloxy-1-[4-[2-[(5-pyridin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-yl)amino]-4-pyridinyl]piperazin-1-yl]ethanone
CID 87944549
N-[4-[[[(1R)-2-bicyclo[3.2.1]octanyl]amino]methyl]-2-pyridinyl]-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 134422751
N-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]-2-pyridinyl]-5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945605
6-[(E)-3-(2-methylidenehydrazinyl)but-2-en-2-yl]-N-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]-1,3-benzothiazol-2-amine
CID 135295283
N-[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]-5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945561
N-[4-(4-methylsulfonylazepan-1-yl)-2-pyridinyl]-5-pyridazin-4-yl-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 135295325
2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylic acid
CID 29277301
N-(4-piperazin-1-yl-2-pyridinyl)-5-(1H-pyrazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 87945651

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 134422757) is 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone is COCC(=O)N1CCCN(c2ccnc(Nc3nc4ccc(-c5cn[nH]c5C)cc4s3)c2)CC1.
What is the InChIKey of 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is RLNDIMYSFJNOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-16-19(14-26-29-16)17-4-5-20-21(12-17)34-24(27-20)28-22-13-18(6-7-25-22)30-8-3-9-31(11-10-30)23(32)15-33-2/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,26,29)(H,25,27,28).
What are the key properties of 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 477.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[2-[[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]-4-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).