N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide

C21H30N4O6S — CID 172613458

IUPACN-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CC[C@](COC2CCC(c3nccc(=O)[nH]3)CC2)(c2nc(CO)co2)C1
InChIInChI=1S/C21H30N4O6S/c1-32(28,29)25-15-6-8-21(10-15,20-23-16(11-26)12-30-20)13-31-17-4-2-14(3-5-17)19-22-9-7-18(27)24-19/h7,9,12,14-15,17,25-26H,2-6,8,10-11,13H2,1H3,(H,22,24,27)/t14?,15-,17?,21-/m0/s1
InChIKeyLJKUWQJVCNJCLR-IEIWXPDXSA-N
MW466.56 g/mol
LogP1.33
Rot. Bonds8

About N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide

N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide (PubChem CID 172613458) has the molecular formula C21H30N4O6S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide
PubChem CID172613458
Molecular FormulaC21H30N4O6S
Molecular Weight466.56 g/mol
Exact Mass466.19
IUPAC NameN-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CC[C@](COC2CCC(c3nccc(=O)[nH]3)CC2)(c2nc(CO)co2)C1
InChIInChI=1S/C21H30N4O6S/c1-32(28,29)25-15-6-8-21(10-15,20-23-16(11-26)12-30-20)13-31-17-4-2-14(3-5-17)19-22-9-7-18(27)24-19/h7,9,12,14-15,17,25-26H,2-6,8,10-11,13H2,1H3,(H,22,24,27)/t14?,15-,17?,21-/m0/s1
InChIKeyLJKUWQJVCNJCLR-IEIWXPDXSA-N
XLogP1.33
TPSA147.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide?
The IUPAC name of N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide (CID 172613458) is N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide.
What is the SMILES notation for N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide?
The canonical SMILES for N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide is CS(=O)(=O)N[C@H]1CC[C@](COC2CCC(c3nccc(=O)[nH]3)CC2)(c2nc(CO)co2)C1.
What is the InChIKey of N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide?
The InChIKey is LJKUWQJVCNJCLR-IEIWXPDXSA-N. The full InChI is InChI=1S/C21H30N4O6S/c1-32(28,29)25-15-6-8-21(10-15,20-23-16(11-26)12-30-20)13-31-17-4-2-14(3-5-17)19-22-9-7-18(27)24-19/h7,9,12,14-15,17,25-26H,2-6,8,10-11,13H2,1H3,(H,22,24,27)/t14?,15-,17?,21-/m0/s1.
What are the key properties of N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide?
N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide has a molecular weight of 466.56 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-3-[[4-(6-oxo-1H-pyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentyl]methanesulfonamide is sourced from PubChem (CID 172613458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).