3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide

C20H23N5O2S — CID 47089203

IUPAC3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)on1
InChIInChI=1S/C20H23N5O2S/c1-12-10-15(27-24-12)19(26)23-13-6-8-25(9-7-13)18-17-14-4-2-3-5-16(14)28-20(17)22-11-21-18/h10-11,13H,2-9H2,1H3,(H,23,26)
InChIKeyDWBVHCBVXIGMMP-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.27
Rot. Bonds3

About 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide

3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide (PubChem CID 47089203) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
PubChem CID47089203
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NC2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)on1
InChIInChI=1S/C20H23N5O2S/c1-12-10-15(27-24-12)19(26)23-13-6-8-25(9-7-13)18-17-14-4-2-3-5-16(14)28-20(17)22-11-21-18/h10-11,13H,2-9H2,1H3,(H,23,26)
InChIKeyDWBVHCBVXIGMMP-UHFFFAOYSA-N
XLogP3.27
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide (CID 47089203) is 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NC2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)on1.
What is the InChIKey of 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is DWBVHCBVXIGMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12-10-15(27-24-12)19(26)23-13-6-8-25(9-7-13)18-17-14-4-2-3-5-16(14)28-20(17)22-11-21-18/h10-11,13H,2-9H2,1H3,(H,23,26).
What are the key properties of 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide?
3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 47089203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).