(6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

C18H27N3O2S — CID 97141985

IUPAC(6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)CCc1ccsc1)CCN2C
InChIInChI=1S/C18H27N3O2S/c1-19-9-8-18(7-5-16(19)22)14-21(11-10-20(18)2)17(23)4-3-15-6-12-24-13-15/h6,12-13H,3-5,7-11,14H2,1-2H3/t18-/m0/s1
InChIKeyZSZHADDQBYZIMM-SFHVURJKSA-N
MW349.50 g/mol
LogP1.84
Rot. Bonds3

About (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97141985) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97141985
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(C(=O)CCc1ccsc1)CCN2C
InChIInChI=1S/C18H27N3O2S/c1-19-9-8-18(7-5-16(19)22)14-21(11-10-20(18)2)17(23)4-3-15-6-12-24-13-15/h6,12-13H,3-5,7-11,14H2,1-2H3/t18-/m0/s1
InChIKeyZSZHADDQBYZIMM-SFHVURJKSA-N
XLogP1.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97141985) is (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CC[C@@]2(CCC1=O)CN(C(=O)CCc1ccsc1)CCN2C.
What is the InChIKey of (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is ZSZHADDQBYZIMM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-19-9-8-18(7-5-16(19)22)14-21(11-10-20(18)2)17(23)4-3-15-6-12-24-13-15/h6,12-13H,3-5,7-11,14H2,1-2H3/t18-/m0/s1.
What are the key properties of (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 349.50 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97141985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).