(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C22H35N3O2S — CID 97360457

IUPAC(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(CCOC)CC23CCN(Cc2ccc(C)s2)CC3)C1=O
InChIInChI=1S/C22H35N3O2S/c1-4-25-12-9-22(20(25)26)17-24(13-14-27-3)16-21(22)7-10-23(11-8-21)15-19-6-5-18(2)28-19/h5-6H,4,7-17H2,1-3H3/t22-/m0/s1
InChIKeyNBCHJXNIXORZJC-QFIPXVFZSA-N
MW405.61 g/mol
LogP2.84
Rot. Bonds6

About (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360457) has the molecular formula C22H35N3O2S and a molecular weight of 405.61 g/mol. Its IUPAC name is (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360457
Molecular FormulaC22H35N3O2S
Molecular Weight405.61 g/mol
Exact Mass405.24
IUPAC Name(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(CCOC)CC23CCN(Cc2ccc(C)s2)CC3)C1=O
InChIInChI=1S/C22H35N3O2S/c1-4-25-12-9-22(20(25)26)17-24(13-14-27-3)16-21(22)7-10-23(11-8-21)15-19-6-5-18(2)28-19/h5-6H,4,7-17H2,1-3H3/t22-/m0/s1
InChIKeyNBCHJXNIXORZJC-QFIPXVFZSA-N
XLogP2.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-3-ethyl-9-[(4-fluorophenyl)methyl]-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360460
(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(4-methoxyphenyl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360462
(5R)-3-ethyl-13-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360454
(5R)-3-ethyl-13-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360452
2-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 97370190
3-ethyl-13-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134074528
9-(3,5-dimethylbenzoyl)-3-ethyl-13-(2-methoxyethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079170
(5S)-3-ethyl-13-(2-methoxyethyl)-4-oxo-N-phenyl-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 97439916
2-ethyl-8-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155834850
3-ethyl-N-(3-ethylphenyl)-13-(2-methoxyethyl)-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-9-carboxamide
CID 131640724
3-ethyl-13-(pyridin-3-ylmethyl)-9-(thiophen-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131671135
1-(2-methoxyethyl)-8-[(5-methylthiophen-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 131643872

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360457) is (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@]2(CN(CCOC)CC23CCN(Cc2ccc(C)s2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is NBCHJXNIXORZJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H35N3O2S/c1-4-25-12-9-22(20(25)26)17-24(13-14-27-3)16-21(22)7-10-23(11-8-21)15-19-6-5-18(2)28-19/h5-6H,4,7-17H2,1-3H3/t22-/m0/s1.
What are the key properties of (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 405.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-13-(2-methoxyethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).