(1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C14H19N3O2S — CID 50961659

IUPAC(1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1ncsc1CCC(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2
InChIInChI=1S/C14H19N3O2S/c1-9-12(20-8-16-9)4-5-14(19)17-10-2-3-11(17)7-15-13(18)6-10/h8,10-11H,2-7H2,1H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyLTVGIAJLEBZKAA-MNOVXSKESA-N
MW293.39 g/mol
LogP1.26
Rot. Bonds3

About (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50961659) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50961659
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1ncsc1CCC(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2
InChIInChI=1S/C14H19N3O2S/c1-9-12(20-8-16-9)4-5-14(19)17-10-2-3-11(17)7-15-13(18)6-10/h8,10-11H,2-7H2,1H3,(H,15,18)/t10-,11+/m1/s1
InChIKeyLTVGIAJLEBZKAA-MNOVXSKESA-N
XLogP1.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N,N-dimethyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]azepan-3-amine
CID 70706603
N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 56914604
3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]propanamide
CID 70707672
3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(1-pyrrolidinyl)ethyl]propanamide
CID 70776471
N-({(2S,4S)-4-fluoro-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-2-yl}methyl)cyclobutanecarboxamide
CID 70754889
N-[[4-fluoro-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl]cyclobutanecarboxamide
CID 78081911
N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 45224701
N,N-dimethyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-azepanamine
CID 56899647
rel-(3R,4S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propyl-3-pyrrolidinamine hydrochloride
CID 72940876
N-[(3R)-1-cycloheptylpiperidin-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 25452676
N-[(3S)-1-cycloheptylpiperidin-3-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 25452683
N-(1-cycloheptyl-3-piperidinyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 45215353

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50961659) is (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1ncsc1CCC(=O)N1[C@@H]2CC[C@H]1CNC(=O)C2.
What is the InChIKey of (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is LTVGIAJLEBZKAA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9-12(20-8-16-9)4-5-14(19)17-10-2-3-11(17)7-15-13(18)6-10/h8,10-11H,2-7H2,1H3,(H,15,18)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 293.39 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50961659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).