N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide

C18H18FN5O2S — CID 59671543

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C18H18FN5O2S/c19-12-3-4-15-16(8-12)27-17(22-15)23-18(25)24-7-6-21-9-13(24)11-26-14-2-1-5-20-10-14/h1-5,8,10,13,21H,6-7,9,11H2,(H,22,23,25)
InChIKeyCVLREYLUGCQNTF-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.72
Rot. Bonds4

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide (PubChem CID 59671543) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
PubChem CID59671543
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)N1CCNCC1COc1cccnc1
InChIInChI=1S/C18H18FN5O2S/c19-12-3-4-15-16(8-12)27-17(22-15)23-18(25)24-7-6-21-9-13(24)11-26-14-2-1-5-20-10-14/h1-5,8,10,13,21H,6-7,9,11H2,(H,22,23,25)
InChIKeyCVLREYLUGCQNTF-UHFFFAOYSA-N
XLogP2.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide (CID 59671543) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide is O=C(Nc1nc2ccc(F)cc2s1)N1CCNCC1COc1cccnc1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide?
The InChIKey is CVLREYLUGCQNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-12-3-4-15-16(8-12)27-17(22-15)23-18(25)24-7-6-21-9-13(24)11-26-14-2-1-5-20-10-14/h1-5,8,10,13,21H,6-7,9,11H2,(H,22,23,25).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(pyridin-3-yloxymethyl)piperazine-1-carboxamide is sourced from PubChem (CID 59671543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).