N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide

C20H31N5O4S — CID 130310249

IUPACN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N5O4S/c1-30(27,28)23-17-4-2-11-25(19(26)15-5-6-15)18(17)14-29-16-7-12-24(13-8-16)20-21-9-3-10-22-20/h3,9-10,15-18,23H,2,4-8,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyDTFJIRXDIAQFEB-ROUUACIJSA-N
MW437.57 g/mol
LogP0.78
Rot. Bonds7

About N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310249) has the molecular formula C20H31N5O4S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310249
Molecular FormulaC20H31N5O4S
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC NameN-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N5O4S/c1-30(27,28)23-17-4-2-11-25(19(26)15-5-6-15)18(17)14-29-16-7-12-24(13-8-16)20-21-9-3-10-22-20/h3,9-10,15-18,23H,2,4-8,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyDTFJIRXDIAQFEB-ROUUACIJSA-N
XLogP0.78
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310249) is N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN(C(=O)C2CC2)[C@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is DTFJIRXDIAQFEB-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31N5O4S/c1-30(27,28)23-17-4-2-11-25(19(26)15-5-6-15)18(17)14-29-16-7-12-24(13-8-16)20-21-9-3-10-22-20/h3,9-10,15-18,23H,2,4-8,11-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 437.57 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).