1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone

C18H21N3O3S2 — CID 99981520

IUPAC1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H21N3O3S2/c22-17(12-14-6-11-26(23,24)13-14)20-7-3-8-21(10-9-20)18-19-15-4-1-2-5-16(15)25-18/h1-2,4-6,11,14H,3,7-10,12-13H2/t14-/m1/s1
InChIKeyYLWVHNMBMACRDN-CQSZACIVSA-N
MW391.52 g/mol
LogP2.28
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone

1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone (PubChem CID 99981520) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
PubChem CID99981520
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone
SMILESO=C(C[C@H]1C=CS(=O)(=O)C1)N1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H21N3O3S2/c22-17(12-14-6-11-26(23,24)13-14)20-7-3-8-21(10-9-20)18-19-15-4-1-2-5-16(15)25-18/h1-2,4-6,11,14H,3,7-10,12-13H2/t14-/m1/s1
InChIKeyYLWVHNMBMACRDN-CQSZACIVSA-N
XLogP2.28
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-(triazol-1-yl)ethanone
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1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 118761439
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
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
2-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-1-(4-propylpiperazin-1-yl)ethanone;propane
CID 143404437
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95882648
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]-pyridin-4-ylmethanone
CID 121082961
[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-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
The IUPAC name of 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) is 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone is O=C(C[C@H]1C=CS(=O)(=O)C1)N1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
The InChIKey is YLWVHNMBMACRDN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c22-17(12-14-6-11-26(23,24)13-14)20-7-3-8-21(10-9-20)18-19-15-4-1-2-5-16(15)25-18/h1-2,4-6,11,14H,3,7-10,12-13H2/t14-/m1/s1.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone?
1-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone has a molecular weight of 391.52 g/mol, XLogP of 2.28, 3 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]-2-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]ethanone is sourced from PubChem (CID 99981520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).