4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide

C25H36N4O4S — CID 20952422

IUPAC4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCCCC3)c2=O)CC1
InChIInChI=1S/C25H36N4O4S/c1-2-12-26-23(31)19-9-7-18(8-10-19)16-29-24(32)22-20(11-15-34-22)28(25(29)33)17-21(30)27-13-5-3-4-6-14-27/h11,15,18-19H,2-10,12-14,16-17H2,1H3,(H,26,31)
InChIKeyKDIKVYNQQGDSAO-UHFFFAOYSA-N
MW488.65 g/mol
LogP2.96
Rot. Bonds7

About 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide

4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide (PubChem CID 20952422) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
PubChem CID20952422
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Name4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide
SMILESCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCCCC3)c2=O)CC1
InChIInChI=1S/C25H36N4O4S/c1-2-12-26-23(31)19-9-7-18(8-10-19)16-29-24(32)22-20(11-15-34-22)28(25(29)33)17-21(30)27-13-5-3-4-6-14-27/h11,15,18-19H,2-10,12-14,16-17H2,1H3,(H,26,31)
InChIKeyKDIKVYNQQGDSAO-UHFFFAOYSA-N
XLogP2.96
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide (CID 20952422) is 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide is CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(CC(=O)N3CCCCCC3)c2=O)CC1.
What is the InChIKey of 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
The InChIKey is KDIKVYNQQGDSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-2-12-26-23(31)19-9-7-18(8-10-19)16-29-24(32)22-20(11-15-34-22)28(25(29)33)17-21(30)27-13-5-3-4-6-14-27/h11,15,18-19H,2-10,12-14,16-17H2,1H3,(H,26,31).
What are the key properties of 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide?
4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide has a molecular weight of 488.65 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propylcyclohexane-1-carboxamide is sourced from PubChem (CID 20952422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).