(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C18H20ClN3OS — CID 164641942

IUPAC(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C18H20ClN3OS/c19-15-4-2-14(3-5-15)18(23)22-8-13-1-6-17(22)10-21(7-13)9-16-11-24-12-20-16/h2-5,11-13,17H,1,6-10H2/t13-,17+/m1/s1
InChIKeyZJHHAFJGQAITMS-DYVFJYSZSA-N
MW361.90 g/mol
LogP3.53
Rot. Bonds3

About (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 164641942) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID164641942
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC Name(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C18H20ClN3OS/c19-15-4-2-14(3-5-15)18(23)22-8-13-1-6-17(22)10-21(7-13)9-16-11-24-12-20-16/h2-5,11-13,17H,1,6-10H2/t13-,17+/m1/s1
InChIKeyZJHHAFJGQAITMS-DYVFJYSZSA-N
XLogP3.53
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 164641942) is (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1ccc(Cl)cc1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2.
What is the InChIKey of (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is ZJHHAFJGQAITMS-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c19-15-4-2-14(3-5-15)18(23)22-8-13-1-6-17(22)10-21(7-13)9-16-11-24-12-20-16/h2-5,11-13,17H,1,6-10H2/t13-,17+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 361.90 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 164641942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).