N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

C26H31N5O2S — CID 11496633

IUPACN-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCN1CCN(C)C2(CCC(NC(=O)c3sccc3NCc3ccnc4ccccc34)CC2)C1=O
InChIInChI=1S/C26H31N5O2S/c1-30-14-15-31(2)26(25(30)33)11-7-19(8-12-26)29-24(32)23-22(10-16-34-23)28-17-18-9-13-27-21-6-4-3-5-20(18)21/h3-6,9-10,13,16,19,28H,7-8,11-12,14-15,17H2,1-2H3,(H,29,32)
InChIKeyMOUGQIFSPXLAHF-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.72
Rot. Bonds5

About N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide

N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (PubChem CID 11496633) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
PubChem CID11496633
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC NameN-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide
SMILESCN1CCN(C)C2(CCC(NC(=O)c3sccc3NCc3ccnc4ccccc34)CC2)C1=O
InChIInChI=1S/C26H31N5O2S/c1-30-14-15-31(2)26(25(30)33)11-7-19(8-12-26)29-24(32)23-22(10-16-34-23)28-17-18-9-13-27-21-6-4-3-5-20(18)21/h3-6,9-10,13,16,19,28H,7-8,11-12,14-15,17H2,1-2H3,(H,29,32)
InChIKeyMOUGQIFSPXLAHF-UHFFFAOYSA-N
XLogP3.72
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The IUPAC name of N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide (CID 11496633) is N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide.
What is the SMILES notation for N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The canonical SMILES for N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is CN1CCN(C)C2(CCC(NC(=O)c3sccc3NCc3ccnc4ccccc34)CC2)C1=O.
What is the InChIKey of N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
The InChIKey is MOUGQIFSPXLAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-30-14-15-31(2)26(25(30)33)11-7-19(8-12-26)29-24(32)23-22(10-16-34-23)28-17-18-9-13-27-21-6-4-3-5-20(18)21/h3-6,9-10,13,16,19,28H,7-8,11-12,14-15,17H2,1-2H3,(H,29,32).
What are the key properties of N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide?
N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dimethyl-5-oxo-1,4-diazaspiro[5.5]undecan-9-yl)-3-(quinolin-4-ylmethylamino)thiophene-2-carboxamide is sourced from PubChem (CID 11496633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).