azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone

C18H18N2OS2 — CID 2394761

IUPACazepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCCCCC1
InChIInChI=1S/C18H18N2OS2/c21-18(20-11-5-1-2-6-12-20)16-10-9-15(22-16)17-19-13-7-3-4-8-14(13)23-17/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyCJFJSMHZJGRNSQ-UHFFFAOYSA-N
MW342.49 g/mol
LogP5.04
Rot. Bonds2

About azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone

azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone (PubChem CID 2394761) has the molecular formula C18H18N2OS2 and a molecular weight of 342.49 g/mol. Its IUPAC name is azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
PubChem CID2394761
Molecular FormulaC18H18N2OS2
Molecular Weight342.49 g/mol
Exact Mass342.09
IUPAC Nameazepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCCCCC1
InChIInChI=1S/C18H18N2OS2/c21-18(20-11-5-1-2-6-12-20)16-10-9-15(22-16)17-19-13-7-3-4-8-14(13)23-17/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyCJFJSMHZJGRNSQ-UHFFFAOYSA-N
XLogP5.04
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
(4-aminopiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 119374461
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878353
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 3986504
[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837835
4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
CID 31096197
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 31370374
5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 55693389
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 31187508
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
CID 166188462
N-[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]benzenesulfonamide
CID 33162063
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412551

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
The IUPAC name of azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone (CID 2394761) is azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone is O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
The InChIKey is CJFJSMHZJGRNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS2/c21-18(20-11-5-1-2-6-12-20)16-10-9-15(22-16)17-19-13-7-3-4-8-14(13)23-17/h3-4,7-10H,1-2,5-6,11-12H2.
What are the key properties of azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone?
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone has a molecular weight of 342.49 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 2394761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).