tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

C19H25N5O4S — CID 137037026

IUPACtert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2nccc(C=Cc3sc(=O)[nH]c3O)n2)CC1
InChIInChI=1S/C19H25N5O4S/c1-19(2,3)28-18(27)24-10-4-9-23(11-12-24)16-20-8-7-13(21-16)5-6-14-15(25)22-17(26)29-14/h5-8,25H,4,9-12H2,1-3H3,(H,22,26)
InChIKeyAQKGQKQSIVHPRT-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (PubChem CID 137037026) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
PubChem CID137037026
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Nametert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2nccc(C=Cc3sc(=O)[nH]c3O)n2)CC1
InChIInChI=1S/C19H25N5O4S/c1-19(2,3)28-18(27)24-10-4-9-23(11-12-24)16-20-8-7-13(21-16)5-6-14-15(25)22-17(26)29-14/h5-8,25H,4,9-12H2,1-3H3,(H,22,26)
InChIKeyAQKGQKQSIVHPRT-UHFFFAOYSA-N
XLogP2.55
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
CID 168910195
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
1-[4-[4-(2-ethoxyethenyl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 139343805
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(4-iodopyridine-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 86633425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate (CID 137037026) is tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2nccc(C=Cc3sc(=O)[nH]c3O)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is AQKGQKQSIVHPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-19(2,3)28-18(27)24-10-4-9-23(11-12-24)16-20-8-7-13(21-16)5-6-14-15(25)22-17(26)29-14/h5-8,25H,4,9-12H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 419.51 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)ethenyl]pyrimidin-2-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 137037026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).