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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Related Compounds

US10287305, Example 202
CID 130310257
US10287305, Example 286
CID 130310330
US10287305, Example 313
CID 130310355
US10287305, Example 315
CID 130310358
US10287305, Example 316
CID 130310359
US10287305, Example 341
CID 130310381
US10287305, Example 342
CID 130310383
US10287305, Example 360
CID 130310394
US10287305, Example 362
CID 130310398
US10287305, Example 211
CID 130310262
US10287305, Example 29
CID 130310101
US10287305, Example 118
CID 130310184

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).