[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane

C19H24N6OS2 — CID 142413971

IUPAC[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCC(c1ccc2scnc2c1)N1CCN(c2ncc(N=S(C)(C)=O)cn2)CC1
InChIInChI=1S/C19H24N6OS2/c1-14(15-4-5-18-17(10-15)22-13-27-18)24-6-8-25(9-7-24)19-20-11-16(12-21-19)23-28(2,3)26/h4-5,10-14H,6-9H2,1-3H3
InChIKeyRSJMRZQIZQGHLD-UHFFFAOYSA-N
MW416.58 g/mol
LogP3.33
Rot. Bonds4

About [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane

[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 142413971) has the molecular formula C19H24N6OS2 and a molecular weight of 416.58 g/mol. Its IUPAC name is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID142413971
Molecular FormulaC19H24N6OS2
Molecular Weight416.58 g/mol
Exact Mass416.15
IUPAC Name[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESCC(c1ccc2scnc2c1)N1CCN(c2ncc(N=S(C)(C)=O)cn2)CC1
InChIInChI=1S/C19H24N6OS2/c1-14(15-4-5-18-17(10-15)22-13-27-18)24-6-8-25(9-7-24)19-20-11-16(12-21-19)23-28(2,3)26/h4-5,10-14H,6-9H2,1-3H3
InChIKeyRSJMRZQIZQGHLD-UHFFFAOYSA-N
XLogP3.33
TPSA74.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane (CID 142413971) is [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane is CC(c1ccc2scnc2c1)N1CCN(c2ncc(N=S(C)(C)=O)cn2)CC1.
What is the InChIKey of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is RSJMRZQIZQGHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS2/c1-14(15-4-5-18-17(10-15)22-13-27-18)24-6-8-25(9-7-24)19-20-11-16(12-21-19)23-28(2,3)26/h4-5,10-14H,6-9H2,1-3H3.
What are the key properties of [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 416.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 142413971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).