N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one

C28H33N7O3S — CID 144901409

IUPACN-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=c1ncc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)c[nH]1
InChIInChI=1S/C17H17N5O2S.C11H16N2O/c23-17-18-10-16(11-19-17)22-12-14(9-20-22)13-1-3-15(4-2-13)21-5-7-25(24)8-6-21;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-4,9-12H,5-8H2,(H,18,19,23);9H,1-7H2,(H,13,14)
InChIKeySIBXUJDFWWXHCE-UHFFFAOYSA-N
MW547.69 g/mol
LogP2.93
Rot. Bonds5

About N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one

N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one (PubChem CID 144901409) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one
PubChem CID144901409
Molecular FormulaC28H33N7O3S
Molecular Weight547.69 g/mol
Exact Mass547.24
IUPAC NameN-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one
SMILESN#CC1(NC(=O)C2CCCCC2)CC1.O=c1ncc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)c[nH]1
InChIInChI=1S/C17H17N5O2S.C11H16N2O/c23-17-18-10-16(11-19-17)22-12-14(9-20-22)13-1-3-15(4-2-13)21-5-7-25(24)8-6-21;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-4,9-12H,5-8H2,(H,18,19,23);9H,1-7H2,(H,13,14)
InChIKeySIBXUJDFWWXHCE-UHFFFAOYSA-N
XLogP2.93
TPSA136.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.69
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one?
The IUPAC name of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one (CID 144901409) is N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one?
The canonical SMILES for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one is N#CC1(NC(=O)C2CCCCC2)CC1.O=c1ncc(-n2cc(-c3ccc(N4CCS(=O)CC4)cc3)cn2)c[nH]1.
What is the InChIKey of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one?
The InChIKey is SIBXUJDFWWXHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S.C11H16N2O/c23-17-18-10-16(11-19-17)22-12-14(9-20-22)13-1-3-15(4-2-13)21-5-7-25(24)8-6-21;12-8-11(6-7-11)13-10(14)9-4-2-1-3-5-9/h1-4,9-12H,5-8H2,(H,18,19,23);9H,1-7H2,(H,13,14).
What are the key properties of N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one?
N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one has a molecular weight of 547.69 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)cyclohexanecarboxamide;5-[4-[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-1-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 144901409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).