[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone

C19H18N6OS — CID 138806820

IUPAC[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
SMILESO=C(c1ccc2cn[nH]c2n1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H18N6OS/c26-18(15-7-6-13-12-20-23-17(13)21-15)24-8-3-9-25(11-10-24)19-22-14-4-1-2-5-16(14)27-19/h1-2,4-7,12H,3,8-11H2,(H,20,21,23)
InChIKeyLKYLGWPWAFOCJF-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.92
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone

[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone (PubChem CID 138806820) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
PubChem CID138806820
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
SMILESO=C(c1ccc2cn[nH]c2n1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H18N6OS/c26-18(15-7-6-13-12-20-23-17(13)21-15)24-8-3-9-25(11-10-24)19-22-14-4-1-2-5-16(14)27-19/h1-2,4-7,12H,3,8-11H2,(H,20,21,23)
InChIKeyLKYLGWPWAFOCJF-UHFFFAOYSA-N
XLogP2.92
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72936868
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,5-dihydro-1H-pyrrol-2-yl)methanone
CID 118777319
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[(2S,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 56906672
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
CID 118791407

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone (CID 138806820) is [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone is O=C(c1ccc2cn[nH]c2n1)N1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
The InChIKey is LKYLGWPWAFOCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c26-18(15-7-6-13-12-20-23-17(13)21-15)24-8-3-9-25(11-10-24)19-22-14-4-1-2-5-16(14)27-19/h1-2,4-7,12H,3,8-11H2,(H,20,21,23).
What are the key properties of [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone?
[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone has a molecular weight of 378.46 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone is sourced from PubChem (CID 138806820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).