[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

C22H27N3OS — CID 133120512

IUPAC[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)cs1
InChIInChI=1S/C22H27N3OS/c1-2-6-19-23-18(14-27-19)22(26)25-13-17(15-7-4-3-5-8-15)21-20(25)16-9-11-24(21)12-10-16/h3-5,7-8,14,16-17,20-21H,2,6,9-13H2,1H3/t17-,20+,21+/m1/s1
InChIKeyPTAOKVUPTAGBFV-QMMLZNLJSA-N
MW381.55 g/mol
LogP3.80
Rot. Bonds4

About [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone

[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (PubChem CID 133120512) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
PubChem CID133120512
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
SMILESCCCc1nc(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)cs1
InChIInChI=1S/C22H27N3OS/c1-2-6-19-23-18(14-27-19)22(26)25-13-17(15-7-4-3-5-8-15)21-20(25)16-9-11-24(21)12-10-16/h3-5,7-8,14,16-17,20-21H,2,6,9-13H2,1H3/t17-,20+,21+/m1/s1
InChIKeyPTAOKVUPTAGBFV-QMMLZNLJSA-N
XLogP3.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

(4-methyl-2-phenylpiperazin-1-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72938463
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56907663
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56903831
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
(2-cyclopropylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117877
[2-(3-methoxyphenyl)azetidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 74243587
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133120663
[5-(methoxymethyl)furan-2-yl]-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56861335

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone (CID 133120512) is [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is CCCc1nc(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)cs1.
What is the InChIKey of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
The InChIKey is PTAOKVUPTAGBFV-QMMLZNLJSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-2-6-19-23-18(14-27-19)22(26)25-13-17(15-7-4-3-5-8-15)21-20(25)16-9-11-24(21)12-10-16/h3-5,7-8,14,16-17,20-21H,2,6,9-13H2,1H3/t17-,20+,21+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone?
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone has a molecular weight of 381.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-propyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 133120512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).