[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

C17H28N4O2S — CID 72925229

IUPAC[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN1CCCN(C[C@H]2C[C@@H](CO)CN(C(=O)c3cscn3)C2)CC1
InChIInChI=1S/C17H28N4O2S/c1-19-3-2-4-20(6-5-19)8-14-7-15(11-22)10-21(9-14)17(23)16-12-24-13-18-16/h12-15,22H,2-11H2,1H3/t14-,15-/m1/s1
InChIKeyGJNPGKOWZIGCHR-HUUCEWRRSA-N
MW352.50 g/mol
LogP0.85
Rot. Bonds4

About [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 72925229) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID72925229
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN1CCCN(C[C@H]2C[C@@H](CO)CN(C(=O)c3cscn3)C2)CC1
InChIInChI=1S/C17H28N4O2S/c1-19-3-2-4-20(6-5-19)8-14-7-15(11-22)10-21(9-14)17(23)16-12-24-13-18-16/h12-15,22H,2-11H2,1H3/t14-,15-/m1/s1
InChIKeyGJNPGKOWZIGCHR-HUUCEWRRSA-N
XLogP0.85
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,5S)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 133127319
[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 171359231
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 72900253
2H-benzotriazol-5-yl-[3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]methanone
CID 156607216
1-[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-2-(triazol-2-yl)ethanone
CID 72887840
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 63309923
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
N,N-dimethyl-2-[4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 63049420
(3,4-dimethoxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 103533846
(2-ethyl-4-pyridinyl)-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 70708555
(3-propylpyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 115667248
[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919288

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 72925229) is [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is CN1CCCN(C[C@H]2C[C@@H](CO)CN(C(=O)c3cscn3)C2)CC1.
What is the InChIKey of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is GJNPGKOWZIGCHR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-19-3-2-4-20(6-5-19)8-14-7-15(11-22)10-21(9-14)17(23)16-12-24-13-18-16/h12-15,22H,2-11H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 352.50 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-(hydroxymethyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 72925229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).