5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H21N5O4S — CID 137018291

IUPAC5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(N=S1(=O)CCOCC1)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C16H21N5O4S/c22-14-9-13(11-1-3-17-4-2-11)21-15(19-14)12(10-18-21)16(23)20-26(24)7-5-25-6-8-26/h9-11,17H,1-8H2,(H,19,22)
InChIKeyVMFSKAAHJWJIDQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP0.13
Rot. Bonds2

About 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137018291) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137018291
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(N=S1(=O)CCOCC1)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12
InChIInChI=1S/C16H21N5O4S/c22-14-9-13(11-1-3-17-4-2-11)21-15(19-14)12(10-18-21)16(23)20-26(24)7-5-25-6-8-26/h9-11,17H,1-8H2,(H,19,22)
InChIKeyVMFSKAAHJWJIDQ-UHFFFAOYSA-N
XLogP0.13
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US10118930, Example 98
CID 137018284
US10118930, Example 99
CID 137018285
US10118930, Example 19
CID 137018318
US10118930, Example 91
CID 137018337
US10118930, Example 93
CID 137018341
US10118930, Example 96
CID 137018343
US10118930, Example 348
CID 137018357
US10118930, Example 345
CID 137018369
US10118930, Example 21
CID 137018451
US10118930, Example 23
CID 137018513
US10118930, Example 359
CID 137018639
US10118930, Example 327
CID 137018657

Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137018291) is 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(N=S1(=O)CCOCC1)c1cnn2c(C3CCNCC3)cc(=O)[nH]c12.
What is the InChIKey of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VMFSKAAHJWJIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c22-14-9-13(11-1-3-17-4-2-11)21-15(19-14)12(10-18-21)16(23)20-26(24)7-5-25-6-8-26/h9-11,17H,1-8H2,(H,19,22).
What are the key properties of 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(4-oxo-1,4-oxathian-4-ylidene)-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137018291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).