[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C22H20N4OS2 — CID 31370374

IUPAC[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H20N4OS2/c27-22(26-13-11-25(12-14-26)15-16-7-9-23-10-8-16)20-6-5-19(28-20)21-24-17-3-1-2-4-18(17)29-21/h1-10H,11-15H2
InChIKeyRNWXDEKHAFEQKU-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.38
Rot. Bonds4

About [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 31370374) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID31370374
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C22H20N4OS2/c27-22(26-13-11-25(12-14-26)15-16-7-9-23-10-8-16)20-6-5-19(28-20)21-24-17-3-1-2-4-18(17)29-21/h1-10H,11-15H2
InChIKeyRNWXDEKHAFEQKU-UHFFFAOYSA-N
XLogP4.38
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 4731615
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
(4-aminopiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 119374461
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 3986504
4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperazin-2-one
CID 31096197
[1-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837835
[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-hydroxypiperidin-1-yl)methanone
CID 110878353
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-ethyl-4-hydroxypyrrolidin-1-yl)methanone
CID 166188462
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46412551
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-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 55886502

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 31370374) is [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is RNWXDEKHAFEQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c27-22(26-13-11-25(12-14-26)15-16-7-9-23-10-8-16)20-6-5-19(28-20)21-24-17-3-1-2-4-18(17)29-21/h1-10H,11-15H2.
What are the key properties of [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 420.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31370374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).