(1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C22H28N4OS — CID 42462871

IUPAC(1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3cnc(N(C)C)s3)N3CCC[C@@]23C1=O
InChIInChI=1S/C22H28N4OS/c1-15-7-4-5-8-16(15)13-25-14-17-11-18(19-12-23-21(28-19)24(2)3)26-10-6-9-22(17,26)20(25)27/h4-5,7-8,12,17-18H,6,9-11,13-14H2,1-3H3/t17-,18-,22-/m0/s1
InChIKeyXWUBRHPPTLGECL-SPEDKVCISA-N
MW396.56 g/mol
LogP3.46
Rot. Bonds4

About (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42462871) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42462871
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1CN1C[C@@H]2C[C@@H](c3cnc(N(C)C)s3)N3CCC[C@@]23C1=O
InChIInChI=1S/C22H28N4OS/c1-15-7-4-5-8-16(15)13-25-14-17-11-18(19-12-23-21(28-19)24(2)3)26-10-6-9-22(17,26)20(25)27/h4-5,7-8,12,17-18H,6,9-11,13-14H2,1-3H3/t17-,18-,22-/m0/s1
InChIKeyXWUBRHPPTLGECL-SPEDKVCISA-N
XLogP3.46
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42462871) is (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cnc(N(C)C)s3)N3CCC[C@@]23C1=O.
What is the InChIKey of (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is XWUBRHPPTLGECL-SPEDKVCISA-N. The full InChI is InChI=1S/C22H28N4OS/c1-15-7-4-5-8-16(15)13-25-14-17-11-18(19-12-23-21(28-19)24(2)3)26-10-6-9-22(17,26)20(25)27/h4-5,7-8,12,17-18H,6,9-11,13-14H2,1-3H3/t17-,18-,22-/m0/s1.
What are the key properties of (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 396.56 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-[2-(dimethylamino)-1,3-thiazol-5-yl]-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42462871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).