N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C16H22N4O4S — CID 91773653

IUPACN-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc2sccn2c1=O
InChIInChI=1S/C16H22N4O4S/c1-19(2)4-7-24-13-3-6-23-10-12(13)18-14(21)11-9-17-16-20(15(11)22)5-8-25-16/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyANVJBMOUWPUHMW-OLZOCXBDSA-N
MW366.44 g/mol
LogP0.22
Rot. Bonds6

About N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 91773653) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID91773653
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc2sccn2c1=O
InChIInChI=1S/C16H22N4O4S/c1-19(2)4-7-24-13-3-6-23-10-12(13)18-14(21)11-9-17-16-20(15(11)22)5-8-25-16/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3,(H,18,21)/t12-,13+/m1/s1
InChIKeyANVJBMOUWPUHMW-OLZOCXBDSA-N
XLogP0.22
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 91773653) is N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CN(C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cnc2sccn2c1=O.
What is the InChIKey of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is ANVJBMOUWPUHMW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-19(2)4-7-24-13-3-6-23-10-12(13)18-14(21)11-9-17-16-20(15(11)22)5-8-25-16/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3,(H,18,21)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?
N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[2-(dimethylamino)ethoxy]oxan-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 91773653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).