(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol

C18H26N4O2S — CID 98774609

IUPAC(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESO[C@]1(CN2CCCN(c3nc4ccccc4s3)CC2)CNCCOC1
InChIInChI=1S/C18H26N4O2S/c23-18(12-19-6-11-24-14-18)13-21-7-3-8-22(10-9-21)17-20-15-4-1-2-5-16(15)25-17/h1-2,4-5,19,23H,3,6-14H2/t18-/m0/s1
InChIKeyGAYGAZVQKHVRKN-SFHVURJKSA-N
MW362.50 g/mol
LogP1.16
Rot. Bonds3

About (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol

(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol (PubChem CID 98774609) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol
PubChem CID98774609
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol
SMILESO[C@]1(CN2CCCN(c3nc4ccccc4s3)CC2)CNCCOC1
InChIInChI=1S/C18H26N4O2S/c23-18(12-19-6-11-24-14-18)13-21-7-3-8-22(10-9-21)17-20-15-4-1-2-5-16(15)25-17/h1-2,4-5,19,23H,3,6-14H2/t18-/m0/s1
InChIKeyGAYGAZVQKHVRKN-SFHVURJKSA-N
XLogP1.16
TPSA60.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]acetic acid
CID 62824679
3-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60869878
2-[4-[[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 131932886
6-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,4-oxazepan-6-ol;dihydrochloride
CID 154897007
2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
CID 133276233
2-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 134714056
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-(2,8-diazaspiro[5.5]undecan-2-yl)-1,3-benzothiazole
CID 102850626
1-(1,3-benzothiazol-2-yl)-N-[(3-hydroxyoxolan-3-yl)methyl]piperidine-4-carboxamide
CID 126770983
2-[4-(2H-tetrazol-5-ylmethyl)piperazin-1-yl]-1,3-benzothiazole
CID 167895373
2-[4-(2-chloroethyl)piperazin-1-yl]-1,3-benzothiazole
CID 63392325
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol (CID 98774609) is (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol is O[C@]1(CN2CCCN(c3nc4ccccc4s3)CC2)CNCCOC1.
What is the InChIKey of (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is GAYGAZVQKHVRKN-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N4O2S/c23-18(12-19-6-11-24-14-18)13-21-7-3-8-22(10-9-21)17-20-15-4-1-2-5-16(15)25-17/h1-2,4-5,19,23H,3,6-14H2/t18-/m0/s1.
What are the key properties of (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol?
(6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 362.50 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 98774609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).