1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one

C19H21N5OS — CID 118761439

IUPAC1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one
SMILESO=C(CCc1cnccn1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H21N5OS/c25-18(7-6-15-14-20-8-9-21-15)23-10-3-11-24(13-12-23)19-22-16-4-1-2-5-17(16)26-19/h1-2,4-5,8-9,14H,3,6-7,10-13H2
InChIKeyFGBYOZRRXMCKMI-UHFFFAOYSA-N
MW367.48 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one

1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one (PubChem CID 118761439) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one
PubChem CID118761439
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one
SMILESO=C(CCc1cnccn1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H21N5OS/c25-18(7-6-15-14-20-8-9-21-15)23-10-3-11-24(13-12-23)19-22-16-4-1-2-5-17(16)26-19/h1-2,4-5,8-9,14H,3,6-7,10-13H2
InChIKeyFGBYOZRRXMCKMI-UHFFFAOYSA-N
XLogP2.76
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
CID 118791407
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70730594
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
CID 99981520
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72936868
2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
cyclopropyl-[4-([1,3]thiazolo[4,5-c]pyridin-2-yl)-1,4-diazepan-1-yl]methanone
CID 165435144
[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 46808360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one (CID 118761439) is 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one is O=C(CCc1cnccn1)N1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one?
The InChIKey is FGBYOZRRXMCKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5OS/c25-18(7-6-15-14-20-8-9-21-15)23-10-3-11-24(13-12-23)19-22-16-4-1-2-5-17(16)26-19/h1-2,4-5,8-9,14H,3,6-7,10-13H2.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one?
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one has a molecular weight of 367.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one is sourced from PubChem (CID 118761439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).