1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one

C19H37N3OS — CID 98760469

IUPAC1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC2(CC1)CN(CC[C@H](C)SC)CCN2C
InChIInChI=1S/C19H37N3OS/c1-5-6-7-18(23)22-12-9-19(10-13-22)16-21(15-14-20(19)3)11-8-17(2)24-4/h17H,5-16H2,1-4H3/t17-/m0/s1
InChIKeyIYNHKWYSOCSIKV-KRWDZBQOSA-N
MW355.59 g/mol
LogP2.93
Rot. Bonds7

About 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one

1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one (PubChem CID 98760469) has the molecular formula C19H37N3OS and a molecular weight of 355.59 g/mol. Its IUPAC name is 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one
PubChem CID98760469
Molecular FormulaC19H37N3OS
Molecular Weight355.59 g/mol
Exact Mass355.27
IUPAC Name1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one
SMILESCCCCC(=O)N1CCC2(CC1)CN(CC[C@H](C)SC)CCN2C
InChIInChI=1S/C19H37N3OS/c1-5-6-7-18(23)22-12-9-19(10-13-22)16-21(15-14-20(19)3)11-8-17(2)24-4/h17H,5-16H2,1-4H3/t17-/m0/s1
InChIKeyIYNHKWYSOCSIKV-KRWDZBQOSA-N
XLogP2.93
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one?
The IUPAC name of 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one (CID 98760469) is 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one.
What is the SMILES notation for 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one?
The canonical SMILES for 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one is CCCCC(=O)N1CCC2(CC1)CN(CC[C@H](C)SC)CCN2C.
What is the InChIKey of 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one?
The InChIKey is IYNHKWYSOCSIKV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H37N3OS/c1-5-6-7-18(23)22-12-9-19(10-13-22)16-21(15-14-20(19)3)11-8-17(2)24-4/h17H,5-16H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one?
1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one has a molecular weight of 355.59 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-4-[(3S)-3-methylsulfanylbutyl]-1,4,9-triazaspiro[5.5]undecan-9-yl]pentan-1-one is sourced from PubChem (CID 98760469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).