4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide

C18H23ClN4OS2 — CID 2795731

IUPAC4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C18H23ClN4OS2/c19-13-4-5-15-16(11-13)26-18(21-15)23-7-2-6-22(8-9-23)17(25)20-12-14-3-1-10-24-14/h4-5,11,14H,1-3,6-10,12H2,(H,20,25)
InChIKeyZYSVSZJOADYMOL-UHFFFAOYSA-N
MW411.00 g/mol
LogP3.52
Rot. Bonds3

About 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide

4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide (PubChem CID 2795731) has the molecular formula C18H23ClN4OS2 and a molecular weight of 411.00 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
PubChem CID2795731
Molecular FormulaC18H23ClN4OS2
Molecular Weight411.00 g/mol
Exact Mass410.10
IUPAC Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESS=C(NCC1CCCO1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C18H23ClN4OS2/c19-13-4-5-15-16(11-13)26-18(21-15)23-7-2-6-22(8-9-23)17(25)20-12-14-3-1-10-24-14/h4-5,11,14H,1-3,6-10,12H2,(H,20,25)
InChIKeyZYSVSZJOADYMOL-UHFFFAOYSA-N
XLogP3.52
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.00
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 44917313
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262
6-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 43969130
6-chloro-2-pyrrolidin-1-yl-1,3-benzothiazole
CID 7110134
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
1-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxan-3-ylmethyl)piperidin-4-amine
CID 72879104
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 43982264
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
CID 108781518
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide (CID 2795731) is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide is S=C(NCC1CCCO1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is ZYSVSZJOADYMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS2/c19-13-4-5-15-16(11-13)26-18(21-15)23-7-2-6-22(8-9-23)17(25)20-12-14-3-1-10-24-14/h4-5,11,14H,1-3,6-10,12H2,(H,20,25).
What are the key properties of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide?
4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 411.00 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).