N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide

C21H29N5O3S — CID 53183540

IUPACN-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
SMILESO=C(NCCCn1cccn1)C1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2
InChIInChI=1S/C21H29N5O3S/c27-20(23-11-5-13-25-14-6-12-24-25)19-16-26(17-21(19)8-2-1-3-9-21)30(28,29)18-7-4-10-22-15-18/h4,6-7,10,12,14-15,19H,1-3,5,8-9,11,13,16-17H2,(H,23,27)
InChIKeyZRRUNLFBGRSHCK-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.06
Rot. Bonds7

About N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide

N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide (PubChem CID 53183540) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound NameN-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
PubChem CID53183540
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC NameN-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
SMILESO=C(NCCCn1cccn1)C1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2
InChIInChI=1S/C21H29N5O3S/c27-20(23-11-5-13-25-14-6-12-24-25)19-16-26(17-21(19)8-2-1-3-9-21)30(28,29)18-7-4-10-22-15-18/h4,6-7,10,12,14-15,19H,1-3,5,8-9,11,13,16-17H2,(H,23,27)
InChIKeyZRRUNLFBGRSHCK-UHFFFAOYSA-N
XLogP2.06
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The IUPAC name of N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide (CID 53183540) is N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide is O=C(NCCCn1cccn1)C1CN(S(=O)(=O)c2cccnc2)CC12CCCCC2.
What is the InChIKey of N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
The InChIKey is ZRRUNLFBGRSHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c27-20(23-11-5-13-25-14-6-12-24-25)19-16-26(17-21(19)8-2-1-3-9-21)30(28,29)18-7-4-10-22-15-18/h4,6-7,10,12,14-15,19H,1-3,5,8-9,11,13,16-17H2,(H,23,27).
What are the key properties of N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide?
N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide has a molecular weight of 431.56 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrazol-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 53183540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).