methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate

C19H21N5O2S — CID 130376961

IUPACmethyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H21N5O2S/c1-13(14-3-4-17-16(9-14)22-12-27-17)23-5-7-24(8-6-23)19-20-10-15(11-21-19)18(25)26-2/h3-4,9-13H,5-8H2,1-2H3
InChIKeyHHIQELQYWXPAEA-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate

methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate (PubChem CID 130376961) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
PubChem CID130376961
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Namemethyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1
InChIInChI=1S/C19H21N5O2S/c1-13(14-3-4-17-16(9-14)22-12-27-17)23-5-7-24(8-6-23)19-20-10-15(11-21-19)18(25)26-2/h3-4,9-13H,5-8H2,1-2H3
InChIKeyHHIQELQYWXPAEA-UHFFFAOYSA-N
XLogP2.76
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-methylpyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 171343352
Tert-butyl 4-[6-[[4-(1,3-benzothiazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 171346052
Tert-butyl 4-[2-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 171347892
[2-[[4-(1,3-Benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 171348088
[2-[[4-(1,3-Benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone;hydrochloride
CID 171349009
Ethyl 4-[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 171350237
US10336775, Example 90
CID 118911062
US10336775, Example 116
CID 118911404
US10336775, Example 169
CID 118911407
2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 130366466
2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]-N-methylpyrimidine-5-carboxamide
CID 130376890
[2-[4-[1-(1,3-Benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidin-5-yl]methanol
CID 130376977

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate (CID 130376961) is methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCN(C(C)c3ccc4scnc4c3)CC2)nc1.
What is the InChIKey of methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
The InChIKey is HHIQELQYWXPAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-13(14-3-4-17-16(9-14)22-12-27-17)23-5-7-24(8-6-23)19-20-10-15(11-21-19)18(25)26-2/h3-4,9-13H,5-8H2,1-2H3.
What are the key properties of methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate?
methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate has a molecular weight of 383.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(1,3-benzothiazol-5-yl)ethyl]piperazin-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 130376961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).