(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid

C18H22N4O3S — CID 56864352

IUPAC(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(=O)NC2CC2)CN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C18H22N4O3S/c23-17(20-13-1-2-13)11-7-12(18(24)25)9-22(8-11)10-14-3-4-16(26-14)15-5-6-19-21-15/h3-6,11-13H,1-2,7-10H2,(H,19,21)(H,20,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyJJZPOYAZHQELEG-RYUDHWBXSA-N
MW374.47 g/mol
LogP1.94
Rot. Bonds6

About (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid

(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 56864352) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
PubChem CID56864352
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](C(=O)NC2CC2)CN(Cc2ccc(-c3ccn[nH]3)s2)C1
InChIInChI=1S/C18H22N4O3S/c23-17(20-13-1-2-13)11-7-12(18(24)25)9-22(8-11)10-14-3-4-16(26-14)15-5-6-19-21-15/h3-6,11-13H,1-2,7-10H2,(H,19,21)(H,20,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyJJZPOYAZHQELEG-RYUDHWBXSA-N
XLogP1.94
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid (CID 56864352) is (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1C[C@H](C(=O)NC2CC2)CN(Cc2ccc(-c3ccn[nH]3)s2)C1.
What is the InChIKey of (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is JJZPOYAZHQELEG-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-17(20-13-1-2-13)11-7-12(18(24)25)9-22(8-11)10-14-3-4-16(26-14)15-5-6-19-21-15/h3-6,11-13H,1-2,7-10H2,(H,19,21)(H,20,23)(H,24,25)/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid?
(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 374.47 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(cyclopropylcarbamoyl)-1-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 56864352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).