N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide

C26H35N3O3S — CID 46341712

IUPACN-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O3S/c1-15(26-11-17-8-18(12-26)10-19(9-17)13-26)27-23(30)20-4-2-16(3-5-20)14-29-24(31)22-21(6-7-33-22)28-25(29)32/h6-7,15-20H,2-5,8-14H2,1H3,(H,27,30)(H,28,32)
InChIKeyKFPPOFUPLASXCX-UHFFFAOYSA-N
MW469.65 g/mol
LogP4.28
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide

N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 46341712) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
PubChem CID46341712
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
SMILESCC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H35N3O3S/c1-15(26-11-17-8-18(12-26)10-19(9-17)13-26)27-23(30)20-4-2-16(3-5-20)14-29-24(31)22-21(6-7-33-22)28-25(29)32/h6-7,15-20H,2-5,8-14H2,1H3,(H,27,30)(H,28,32)
InChIKeyKFPPOFUPLASXCX-UHFFFAOYSA-N
XLogP4.28
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide (CID 46341712) is N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide is CC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is KFPPOFUPLASXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-15(26-11-17-8-18(12-26)10-19(9-17)13-26)27-23(30)20-4-2-16(3-5-20)14-29-24(31)22-21(6-7-33-22)28-25(29)32/h6-7,15-20H,2-5,8-14H2,1H3,(H,27,30)(H,28,32).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide?
N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 46341712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).