2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile

C15H21N3O3S — CID 95613707

IUPAC2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile
SMILESCCOC[C@@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1
InChIInChI=1S/C15H21N3O3S/c1-2-21-11-13(19)10-17-4-6-18(7-5-17)15(20)14-12(9-16)3-8-22-14/h3,8,13,19H,2,4-7,10-11H2,1H3/t13-/m0/s1
InChIKeyJTQHBQQCYMJDKG-ZDUSSCGKSA-N
MW323.42 g/mol
LogP0.77
Rot. Bonds6

About 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile

2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile (PubChem CID 95613707) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile
PubChem CID95613707
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile
SMILESCCOC[C@@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1
InChIInChI=1S/C15H21N3O3S/c1-2-21-11-13(19)10-17-4-6-18(7-5-17)15(20)14-12(9-16)3-8-22-14/h3,8,13,19H,2,4-7,10-11H2,1H3/t13-/m0/s1
InChIKeyJTQHBQQCYMJDKG-ZDUSSCGKSA-N
XLogP0.77
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-ethoxy-2-hydroxypropyl)piperazine-1-carbonyl]thiophene-3-carbonitrile
CID 56803156
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 95613674
[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 95322537
1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 95322523
[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 95347650
(2,4-difluorophenyl)-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95328976
1-benzothiophen-2-yl-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95613755
(2-chloro-4-fluorophenyl)-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95322496
[4-(3-ethoxy-2-hydroxypropyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 56803163
(2R)-1-[4-[(2R)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341869
(2S)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 95341872
(2R)-1-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazin-1-yl]-2-methylbutan-1-one
CID 95613768

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile?
The IUPAC name of 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile (CID 95613707) is 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile?
The canonical SMILES for 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile is CCOC[C@@H](O)CN1CCN(C(=O)c2sccc2C#N)CC1.
What is the InChIKey of 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile?
The InChIKey is JTQHBQQCYMJDKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-2-21-11-13(19)10-17-4-6-18(7-5-17)15(20)14-12(9-16)3-8-22-14/h3,8,13,19H,2,4-7,10-11H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile?
2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile has a molecular weight of 323.42 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-ethoxy-2-hydroxypropyl]piperazine-1-carbonyl]thiophene-3-carbonitrile is sourced from PubChem (CID 95613707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).