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

C19H21N5OS — CID 164636763

IUPAC3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C19H21N5OS/c25-19(14-2-4-17-18(5-14)21-11-20-17)24-7-13-1-3-16(24)9-23(6-13)8-15-10-26-12-22-15/h2,4-5,10-13,16H,1,3,6-9H2,(H,20,21)/t13-,16+/m1/s1
InChIKeyHDPSZTOMPOWTED-CJNGLKHVSA-N
MW367.48 g/mol
LogP2.76
Rot. Bonds3

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

3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 164636763) has the molecular formula C19H21N5OS and a molecular weight of 367.48 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID164636763
Molecular FormulaC19H21N5OS
Molecular Weight367.48 g/mol
Exact Mass367.15
IUPAC Name3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccc2nc[nH]c2c1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C19H21N5OS/c25-19(14-2-4-17-18(5-14)21-11-20-17)24-7-13-1-3-16(24)9-23(6-13)8-15-10-26-12-22-15/h2,4-5,10-13,16H,1,3,6-9H2,(H,20,21)/t13-,16+/m1/s1
InChIKeyHDPSZTOMPOWTED-CJNGLKHVSA-N
XLogP2.76
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 164636763) is 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1ccc2nc[nH]c2c1)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2.
What is the InChIKey of 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is HDPSZTOMPOWTED-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H21N5OS/c25-19(14-2-4-17-18(5-14)21-11-20-17)24-7-13-1-3-16(24)9-23(6-13)8-15-10-26-12-22-15/h2,4-5,10-13,16H,1,3,6-9H2,(H,20,21)/t13-,16+/m1/s1.
What are the key properties of 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 367.48 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[(1R,5S)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 164636763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).