N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide

C22H32N4O3S2 — CID 55488411

IUPACN-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
SMILESCCCCN(C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N4O3S2/c1-4-5-9-26(18-8-12-31(28,29)13-18)22(27)17-6-10-25(11-7-17)20-19-15(2)16(3)30-21(19)24-14-23-20/h14,17-18H,4-13H2,1-3H3
InChIKeyUKXJAUZDMYVLLQ-UHFFFAOYSA-N
MW464.66 g/mol
LogP3.34
Rot. Bonds6

About N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide

N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide (PubChem CID 55488411) has the molecular formula C22H32N4O3S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
PubChem CID55488411
Molecular FormulaC22H32N4O3S2
Molecular Weight464.66 g/mol
Exact Mass464.19
IUPAC NameN-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
SMILESCCCCN(C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H32N4O3S2/c1-4-5-9-26(18-8-12-31(28,29)13-18)22(27)17-6-10-25(11-7-17)20-19-15(2)16(3)30-21(19)24-14-23-20/h14,17-18H,4-13H2,1-3H3
InChIKeyUKXJAUZDMYVLLQ-UHFFFAOYSA-N
XLogP3.34
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The IUPAC name of N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide (CID 55488411) is N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The canonical SMILES for N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide is CCCCN(C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
The InChIKey is UKXJAUZDMYVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S2/c1-4-5-9-26(18-8-12-31(28,29)13-18)22(27)17-6-10-25(11-7-17)20-19-15(2)16(3)30-21(19)24-14-23-20/h14,17-18H,4-13H2,1-3H3.
What are the key properties of N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide?
N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide has a molecular weight of 464.66 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55488411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).