(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

C22H28F2N4O2S — CID 86345069

IUPAC(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1
InChIInChI=1S/C22H28F2N4O2S/c23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-18-16-11-13(19(25)29)1-6-17(16)31-21(18)27-12-26-20/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m0/s1
InChIKeyRZBYPNFNCWUTQR-NFOMZHRRSA-N
MW450.56 g/mol
LogP3.70
Rot. Bonds4

About (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide

(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 86345069) has the molecular formula C22H28F2N4O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID86345069
Molecular FormulaC22H28F2N4O2S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1
InChIInChI=1S/C22H28F2N4O2S/c23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-18-16-11-13(19(25)29)1-6-17(16)31-21(18)27-12-26-20/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m0/s1
InChIKeyRZBYPNFNCWUTQR-NFOMZHRRSA-N
XLogP3.70
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide (CID 86345069) is (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is NC(=O)[C@H]1CCc2sc3ncnc(OC4CCC(N5CCC(F)(F)CC5)CC4)c3c2C1.
What is the InChIKey of (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RZBYPNFNCWUTQR-NFOMZHRRSA-N. The full InChI is InChI=1S/C22H28F2N4O2S/c23-22(24)7-9-28(10-8-22)14-2-4-15(5-3-14)30-20-18-16-11-13(19(25)29)1-6-17(16)31-21(18)27-12-26-20/h12-15H,1-11H2,(H2,25,29)/t13-,14?,15?/m0/s1.
What are the key properties of (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide?
(6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[4-(4,4-difluoropiperidin-1-yl)cyclohexyl]oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 86345069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).