5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

C18H20N4OS — CID 122138010

IUPAC5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCCC(c3nc4c(s3)CCCC4)C2)c1
InChIInChI=1S/C18H20N4OS/c19-9-12-8-15(20-10-12)18(23)22-7-3-4-13(11-22)17-21-14-5-1-2-6-16(14)24-17/h8,10,13,20H,1-7,11H2
InChIKeyLGTOWJQXNQQZFX-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.24
Rot. Bonds2

About 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile

5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 122138010) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID122138010
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(C(=O)N2CCCC(c3nc4c(s3)CCCC4)C2)c1
InChIInChI=1S/C18H20N4OS/c19-9-12-8-15(20-10-12)18(23)22-7-3-4-13(11-22)17-21-14-5-1-2-6-16(14)24-17/h8,10,13,20H,1-7,11H2
InChIKeyLGTOWJQXNQQZFX-UHFFFAOYSA-N
XLogP3.24
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile (CID 122138010) is 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(C(=O)N2CCCC(c3nc4c(s3)CCCC4)C2)c1.
What is the InChIKey of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is LGTOWJQXNQQZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c19-9-12-8-15(20-10-12)18(23)22-7-3-4-13(11-22)17-21-14-5-1-2-6-16(14)24-17/h8,10,13,20H,1-7,11H2.
What are the key properties of 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 122138010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).