(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

C25H40N6O5S — CID 66905004

IUPAC(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCCN5CCC5)CC4)cn3)CC2)CC1
InChIInChI=1S/C25H40N6O5S/c1-25(6-7-25)36-24(32)30-11-4-21(5-12-30)20-35-23-19-26-22(18-27-23)29-13-15-31(16-14-29)37(33,34)17-3-10-28-8-2-9-28/h18-19,21H,2-17,20H2,1H3
InChIKeyRCBAAHNZGNFNHD-UHFFFAOYSA-N
MW536.70 g/mol
LogP1.80
Rot. Bonds10

About (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66905004) has the molecular formula C25H40N6O5S and a molecular weight of 536.70 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID66905004
Molecular FormulaC25H40N6O5S
Molecular Weight536.70 g/mol
Exact Mass536.28
IUPAC Name(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCCN5CCC5)CC4)cn3)CC2)CC1
InChIInChI=1S/C25H40N6O5S/c1-25(6-7-25)36-24(32)30-11-4-21(5-12-30)20-35-23-19-26-22(18-27-23)29-13-15-31(16-14-29)37(33,34)17-3-10-28-8-2-9-28/h18-19,21H,2-17,20H2,1H3
InChIKeyRCBAAHNZGNFNHD-UHFFFAOYSA-N
XLogP1.80
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate (CID 66905004) is (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC(COc3cnc(N4CCN(S(=O)(=O)CCCN5CCC5)CC4)cn3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is RCBAAHNZGNFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O5S/c1-25(6-7-25)36-24(32)30-11-4-21(5-12-30)20-35-23-19-26-22(18-27-23)29-13-15-31(16-14-29)37(33,34)17-3-10-28-8-2-9-28/h18-19,21H,2-17,20H2,1H3.
What are the key properties of (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 536.70 g/mol, XLogP of 1.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[[5-[4-[3-(azetidin-1-yl)propylsulfonyl]piperazin-1-yl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66905004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).