(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C17H20ClN5OS — CID 122343810

IUPAC(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C17H20ClN5OS/c18-14-4-3-13(25-14)16(24)22-11-9-21(10-12-22)15-5-6-19-17(20-15)23-7-1-2-8-23/h3-6H,1-2,7-12H2
InChIKeyIDFRGZSIPVVFSK-UHFFFAOYSA-N
MW377.90 g/mol
LogP2.75
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122343810) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122343810
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCN(c2ccnc(N3CCCC3)n2)CC1
InChIInChI=1S/C17H20ClN5OS/c18-14-4-3-13(25-14)16(24)22-11-9-21(10-12-22)15-5-6-19-17(20-15)23-7-1-2-8-23/h3-6H,1-2,7-12H2
InChIKeyIDFRGZSIPVVFSK-UHFFFAOYSA-N
XLogP2.75
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]-(5-chlorothiophen-2-yl)methanone
CID 122334960
(5-methylpyrazin-2-yl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344221
(2-bromophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344318
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 22677757
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
2,1,3-benzothiadiazol-5-yl-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344080
(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344326
(2,5-dimethylfuran-3-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122343791
2-cyclopentyl-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122343767
(5-bromo-3-pyridinyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344098
(5-chlorothiophen-2-yl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341264
1-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 110696424

Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122343810) is (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)s1)N1CCN(c2ccnc(N3CCCC3)n2)CC1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is IDFRGZSIPVVFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5OS/c18-14-4-3-13(25-14)16(24)22-11-9-21(10-12-22)15-5-6-19-17(20-15)23-7-1-2-8-23/h3-6H,1-2,7-12H2.
What are the key properties of (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 377.90 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122343810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).