3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile

C16H18ClN5O4S — CID 167783563

IUPAC3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCNC(=O)CCN(C(=O)C2=COCCO2)CC1
InChIInChI=1S/C16H18ClN5O4S/c17-14-11(9-18)16(27-20-14)22-4-2-19-13(23)1-3-21(5-6-22)15(24)12-10-25-7-8-26-12/h10H,1-8H2,(H,19,23)
InChIKeyMOPBWJHBTXYUHQ-UHFFFAOYSA-N
MW411.87 g/mol
LogP0.71
Rot. Bonds2

About 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile (PubChem CID 167783563) has the molecular formula C16H18ClN5O4S and a molecular weight of 411.87 g/mol. Its IUPAC name is 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile
PubChem CID167783563
Molecular FormulaC16H18ClN5O4S
Molecular Weight411.87 g/mol
Exact Mass411.08
IUPAC Name3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1N1CCNC(=O)CCN(C(=O)C2=COCCO2)CC1
InChIInChI=1S/C16H18ClN5O4S/c17-14-11(9-18)16(27-20-14)22-4-2-19-13(23)1-3-21(5-6-22)15(24)12-10-25-7-8-26-12/h10H,1-8H2,(H,19,23)
InChIKeyMOPBWJHBTXYUHQ-UHFFFAOYSA-N
XLogP0.71
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile (CID 167783563) is 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1N1CCNC(=O)CCN(C(=O)C2=COCCO2)CC1.
What is the InChIKey of 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile?
The InChIKey is MOPBWJHBTXYUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O4S/c17-14-11(9-18)16(27-20-14)22-4-2-19-13(23)1-3-21(5-6-22)15(24)12-10-25-7-8-26-12/h10H,1-8H2,(H,19,23).
What are the key properties of 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile has a molecular weight of 411.87 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 167783563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).