N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide

C27H39N5O2S — CID 129226288

IUPACN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cccs2)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C27H39N5O2S/c33-26(28-20-8-6-9-20)18-21(13-16-31-14-4-1-5-15-31)29-27(34)23-19-24(25-12-7-17-35-25)32(30-23)22-10-2-3-11-22/h7,12,17,19-22H,1-6,8-11,13-16,18H2,(H,28,33)(H,29,34)/t21-/m0/s1
InChIKeyZZBMUQBBLXZDHH-NRFANRHFSA-N
MW497.71 g/mol
LogP4.76
Rot. Bonds10

About N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide

N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide (PubChem CID 129226288) has the molecular formula C27H39N5O2S and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide
PubChem CID129226288
Molecular FormulaC27H39N5O2S
Molecular Weight497.71 g/mol
Exact Mass497.28
IUPAC NameN-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide
SMILESO=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cccs2)n(C2CCCC2)n1)NC1CCC1
InChIInChI=1S/C27H39N5O2S/c33-26(28-20-8-6-9-20)18-21(13-16-31-14-4-1-5-15-31)29-27(34)23-19-24(25-12-7-17-35-25)32(30-23)22-10-2-3-11-22/h7,12,17,19-22H,1-6,8-11,13-16,18H2,(H,28,33)(H,29,34)/t21-/m0/s1
InChIKeyZZBMUQBBLXZDHH-NRFANRHFSA-N
XLogP4.76
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide (CID 129226288) is N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide is O=C(C[C@H](CCN1CCCCC1)NC(=O)c1cc(-c2cccs2)n(C2CCCC2)n1)NC1CCC1.
What is the InChIKey of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide?
The InChIKey is ZZBMUQBBLXZDHH-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39N5O2S/c33-26(28-20-8-6-9-20)18-21(13-16-31-14-4-1-5-15-31)29-27(34)23-19-24(25-12-7-17-35-25)32(30-23)22-10-2-3-11-22/h7,12,17,19-22H,1-6,8-11,13-16,18H2,(H,28,33)(H,29,34)/t21-/m0/s1.
What are the key properties of N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide?
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 129226288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).