cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide

C19H30N4O5S — CID 172613401

IUPACcis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide
SMILESCNS(=O)(=O)[C@H]1CC[C@](COC2CCC(c3nccc(OC)n3)CC2)(C(N)=O)C1
InChIInChI=1S/C19H30N4O5S/c1-21-29(25,26)15-7-9-19(11-15,18(20)24)12-28-14-5-3-13(4-6-14)17-22-10-8-16(23-17)27-2/h8,10,13-15,21H,3-7,9,11-12H2,1-2H3,(H2,20,24)/t13?,14?,15-,19-/m0/s1
InChIKeyWWLFGBAOWFAATN-XRZUKUFWSA-N
MW426.54 g/mol
LogP1.10
Rot. Bonds8

About cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide

cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide (PubChem CID 172613401) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide
PubChem CID172613401
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Namecis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide
SMILESCNS(=O)(=O)[C@H]1CC[C@](COC2CCC(c3nccc(OC)n3)CC2)(C(N)=O)C1
InChIInChI=1S/C19H30N4O5S/c1-21-29(25,26)15-7-9-19(11-15,18(20)24)12-28-14-5-3-13(4-6-14)17-22-10-8-16(23-17)27-2/h8,10,13-15,21H,3-7,9,11-12H2,1-2H3,(H2,20,24)/t13?,14?,15-,19-/m0/s1
InChIKeyWWLFGBAOWFAATN-XRZUKUFWSA-N
XLogP1.10
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate
CID 172613090
cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide
CID 172613142

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide (CID 172613401) is cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide is CNS(=O)(=O)[C@H]1CC[C@](COC2CCC(c3nccc(OC)n3)CC2)(C(N)=O)C1.
What is the InChIKey of cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide?
The InChIKey is WWLFGBAOWFAATN-XRZUKUFWSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-21-29(25,26)15-7-9-19(11-15,18(20)24)12-28-14-5-3-13(4-6-14)17-22-10-8-16(23-17)27-2/h8,10,13-15,21H,3-7,9,11-12H2,1-2H3,(H2,20,24)/t13?,14?,15-,19-/m0/s1.
What are the key properties of cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide?
cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 172613401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).