1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H31N5O2S — CID 26230257

IUPAC1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2
InChIInChI=1S/C27H31N5O2S/c1-2-32-26(34)31(15-7-9-21-8-6-14-28-18-21)25(33)27(32)12-16-30(17-13-27)20-23-19-29-24(35-23)22-10-4-3-5-11-22/h3-6,8,10-11,14,18-19H,2,7,9,12-13,15-17,20H2,1H3
InChIKeyGHXJKZJDMNWPSQ-UHFFFAOYSA-N
MW489.65 g/mol
LogP4.46
Rot. Bonds8

About 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26230257) has the molecular formula C27H31N5O2S and a molecular weight of 489.65 g/mol. Its IUPAC name is 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26230257
Molecular FormulaC27H31N5O2S
Molecular Weight489.65 g/mol
Exact Mass489.22
IUPAC Name1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2
InChIInChI=1S/C27H31N5O2S/c1-2-32-26(34)31(15-7-9-21-8-6-14-28-18-21)25(33)27(32)12-16-30(17-13-27)20-23-19-29-24(35-23)22-10-4-3-5-11-22/h3-6,8,10-11,14,18-19H,2,7,9,12-13,15-17,20H2,1H3
InChIKeyGHXJKZJDMNWPSQ-UHFFFAOYSA-N
XLogP4.46
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26230257) is 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCCc2cccnc2)C(=O)C12CCN(Cc1cnc(-c3ccccc3)s1)CC2.
What is the InChIKey of 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is GHXJKZJDMNWPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2S/c1-2-32-26(34)31(15-7-9-21-8-6-14-28-18-21)25(33)27(32)12-16-30(17-13-27)20-23-19-29-24(35-23)22-10-4-3-5-11-22/h3-6,8,10-11,14,18-19H,2,7,9,12-13,15-17,20H2,1H3.
What are the key properties of 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 489.65 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26230257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).