[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone

C16H21N5O2S — CID 95848122

IUPAC[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)c1cc(C[C@@H]2COCCN(C(=O)c3cscn3)C2)ncn1
InChIInChI=1S/C16H21N5O2S/c1-20(2)15-6-13(17-10-18-15)5-12-7-21(3-4-23-8-12)16(22)14-9-24-11-19-14/h6,9-12H,3-5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyDLUHTWXHCHQKSI-LBPRGKRZSA-N
MW347.44 g/mol
LogP1.33
Rot. Bonds4

About [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone

[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 95848122) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID95848122
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
SMILESCN(C)c1cc(C[C@@H]2COCCN(C(=O)c3cscn3)C2)ncn1
InChIInChI=1S/C16H21N5O2S/c1-20(2)15-6-13(17-10-18-15)5-12-7-21(3-4-23-8-12)16(22)14-9-24-11-19-14/h6,9-12H,3-5,7-8H2,1-2H3/t12-/m0/s1
InChIKeyDLUHTWXHCHQKSI-LBPRGKRZSA-N
XLogP1.33
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 110272129
[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621
5-[[4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyrazine-2-carboxamide
CID 110269713
6-[[(6S)-4-(1,3-thiazole-4-carbonyl)-1,4-oxazepan-6-yl]methyl]pyridine-2-carboxamide
CID 95842641
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 124999156
[(6S)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125018974
[4-[cyclopropyl-[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 126891440
[(2S)-2-[2-[2-(dimethylamino)-4-pyridinyl]ethyl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125000357
[(4S)-4-[[5-(dimethylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124939718
[(3S)-3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]morpholin-4-yl]-(1,3-thiazol-4-yl)methanone
CID 125016495
[(3S)-3-[(6-methyl-2-pyridinyl)methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 125010829
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone (CID 95848122) is [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone is CN(C)c1cc(C[C@@H]2COCCN(C(=O)c3cscn3)C2)ncn1.
What is the InChIKey of [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is DLUHTWXHCHQKSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-20(2)15-6-13(17-10-18-15)5-12-7-21(3-4-23-8-12)16(22)14-9-24-11-19-14/h6,9-12H,3-5,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone?
[(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 95848122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).