1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one

C22H25N5OS — CID 52908937

IUPAC1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESO=C1CCCCCN1C[C@H](NCc1csc(-c2ncccn2)n1)c1ccccc1
InChIInChI=1S/C22H25N5OS/c28-20-10-5-2-6-13-27(20)15-19(17-8-3-1-4-9-17)25-14-18-16-29-22(26-18)21-23-11-7-12-24-21/h1,3-4,7-9,11-12,16,19,25H,2,5-6,10,13-15H2/t19-/m0/s1
InChIKeyXQASSOQIUFUPNC-IBGZPJMESA-N
MW407.54 g/mol
LogP3.83
Rot. Bonds7

About 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one

1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one (PubChem CID 52908937) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one
PubChem CID52908937
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one
SMILESO=C1CCCCCN1C[C@H](NCc1csc(-c2ncccn2)n1)c1ccccc1
InChIInChI=1S/C22H25N5OS/c28-20-10-5-2-6-13-27(20)15-19(17-8-3-1-4-9-17)25-14-18-16-29-22(26-18)21-23-11-7-12-24-21/h1,3-4,7-9,11-12,16,19,25H,2,5-6,10,13-15H2/t19-/m0/s1
InChIKeyXQASSOQIUFUPNC-IBGZPJMESA-N
XLogP3.83
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-[(4-bromothiophen-2-yl)methylamino]-2-phenylethyl]pyrrolidin-2-one
CID 94154273
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CID 124625426
(2S)-2-phenyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 52510560
1-[(2S)-2-[(6-methoxynaphthalen-2-yl)methylamino]-2-phenylethyl]pyrrolidin-2-one
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2-methoxy-N-[(1S)-2-(2-oxoazepan-1-yl)-1-phenylethyl]acetamide
CID 94799256
1-[2-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methylamino]-2-phenylethyl]pyrrolidin-2-one
CID 119047897
2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 119719349
N-methyl-2-(2-oxoazepan-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 56882158
2-methyl-N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]pyrimidine-4-carboxamide
CID 94821155
1-[2-(1,3-benzodioxol-4-ylmethylamino)-2-phenylethyl]pyrrolidin-2-one;hydrochloride
CID 56809194
1-(3-amino-2-phenylpropyl)piperidin-2-one
CID 64538651
(1R)-1-phenyl-N-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl]ethanamine
CID 78950455

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
The IUPAC name of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one (CID 52908937) is 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one.
What is the SMILES notation for 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
The canonical SMILES for 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one is O=C1CCCCCN1C[C@H](NCc1csc(-c2ncccn2)n1)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
The InChIKey is XQASSOQIUFUPNC-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N5OS/c28-20-10-5-2-6-13-27(20)15-19(17-8-3-1-4-9-17)25-14-18-16-29-22(26-18)21-23-11-7-12-24-21/h1,3-4,7-9,11-12,16,19,25H,2,5-6,10,13-15H2/t19-/m0/s1.
What are the key properties of 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one?
1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one has a molecular weight of 407.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-phenyl-2-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methylamino]ethyl]azepan-2-one is sourced from PubChem (CID 52908937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).