N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide

C22H30N4O3S — CID 118297702

IUPACN-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
SMILESCC(=O)N(C1CCN(C2(CC#N)CN(S(C)(=O)=O)C2)CC1)[C@@H]1CC1c1ccccc1
InChIInChI=1S/C22H30N4O3S/c1-17(27)26(21-14-20(21)18-6-4-3-5-7-18)19-8-12-24(13-9-19)22(10-11-23)15-25(16-22)30(2,28)29/h3-7,19-21H,8-10,12-16H2,1-2H3/t20?,21-/m1/s1
InChIKeyQMUPDHCWQKYOCY-BPGUCPLFSA-N
MW430.57 g/mol
LogP1.78
Rot. Bonds6

About N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide

N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide (PubChem CID 118297702) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide.

Molecular Properties

Compound NameN-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
PubChem CID118297702
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC NameN-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide
SMILESCC(=O)N(C1CCN(C2(CC#N)CN(S(C)(=O)=O)C2)CC1)[C@@H]1CC1c1ccccc1
InChIInChI=1S/C22H30N4O3S/c1-17(27)26(21-14-20(21)18-6-4-3-5-7-18)19-8-12-24(13-9-19)22(10-11-23)15-25(16-22)30(2,28)29/h3-7,19-21H,8-10,12-16H2,1-2H3/t20?,21-/m1/s1
InChIKeyQMUPDHCWQKYOCY-BPGUCPLFSA-N
XLogP1.78
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US9994546, Example 101
CID 118297947
US9994546, Example 9
CID 118292328
US9994546, Example 18
CID 118292414
US9994546, Example 20
CID 118292449
US9994546, Example 6
CID 118292488
US9994546, Example 64
CID 118297848
US9994546, Example 71
CID 118297887
US9994546, Example 70
CID 118297892
US9994546, Example 78
CID 118297894
US9994546, Example 63
CID 118297902
US9994546, Example 90
CID 118297905
US9994546, Example 58
CID 118297916

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
The IUPAC name of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide (CID 118297702) is N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide.
What is the SMILES notation for N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
The canonical SMILES for N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide is CC(=O)N(C1CCN(C2(CC#N)CN(S(C)(=O)=O)C2)CC1)[C@@H]1CC1c1ccccc1.
What is the InChIKey of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
The InChIKey is QMUPDHCWQKYOCY-BPGUCPLFSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-17(27)26(21-14-20(21)18-6-4-3-5-7-18)19-8-12-24(13-9-19)22(10-11-23)15-25(16-22)30(2,28)29/h3-7,19-21H,8-10,12-16H2,1-2H3/t20?,21-/m1/s1.
What are the key properties of N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide?
N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(cyanomethyl)-1-methylsulfonylazetidin-3-yl]piperidin-4-yl]-N-[(1R)-2-phenylcyclopropyl]acetamide is sourced from PubChem (CID 118297702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).