N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide

C23H39N3OS — CID 150875545

IUPACN-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCCCCCCCCCCN[C@@]12CCC[C@@](NC(=O)c3nc(C)cs3)(CC1)C2
InChIInChI=1S/C23H39N3OS/c1-3-4-5-6-7-8-9-10-16-24-22-12-11-13-23(18-22,15-14-22)26-20(27)21-25-19(2)17-28-21/h17,24H,3-16,18H2,1-2H3,(H,26,27)/t22-,23+/m0/s1
InChIKeyKUXTUEKZWWJDBT-XZOQPEGZSA-N
MW405.65 g/mol
LogP5.76
Rot. Bonds12

About N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide

N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide (PubChem CID 150875545) has the molecular formula C23H39N3OS and a molecular weight of 405.65 g/mol. Its IUPAC name is N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide
PubChem CID150875545
Molecular FormulaC23H39N3OS
Molecular Weight405.65 g/mol
Exact Mass405.28
IUPAC NameN-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide
SMILESCCCCCCCCCCN[C@@]12CCC[C@@](NC(=O)c3nc(C)cs3)(CC1)C2
InChIInChI=1S/C23H39N3OS/c1-3-4-5-6-7-8-9-10-16-24-22-12-11-13-23(18-22,15-14-22)26-20(27)21-25-19(2)17-28-21/h17,24H,3-16,18H2,1-2H3,(H,26,27)/t22-,23+/m0/s1
InChIKeyKUXTUEKZWWJDBT-XZOQPEGZSA-N
XLogP5.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide (CID 150875545) is N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide is CCCCCCCCCCN[C@@]12CCC[C@@](NC(=O)c3nc(C)cs3)(CC1)C2.
What is the InChIKey of N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
The InChIKey is KUXTUEKZWWJDBT-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H39N3OS/c1-3-4-5-6-7-8-9-10-16-24-22-12-11-13-23(18-22,15-14-22)26-20(27)21-25-19(2)17-28-21/h17,24H,3-16,18H2,1-2H3,(H,26,27)/t22-,23+/m0/s1.
What are the key properties of N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide?
N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide has a molecular weight of 405.65 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-5-(decylamino)-1-bicyclo[3.2.1]octanyl]-4-methyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 150875545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).