5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide

C19H24ClN5O3S — CID 167974518

IUPAC5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide
SMILESNc1ccc(C(=O)NC2(CNC(=O)CCc3ccc(Cl)s3)CCOCC2)nc1N
InChIInChI=1S/C19H24ClN5O3S/c20-15-5-1-12(29-15)2-6-16(26)23-11-19(7-9-28-10-8-19)25-18(27)14-4-3-13(21)17(22)24-14/h1,3-5H,2,6-11,21H2,(H2,22,24)(H,23,26)(H,25,27)
InChIKeyNOSLMQWOMWXBQA-UHFFFAOYSA-N
MW437.95 g/mol
LogP1.99
Rot. Bonds7

About 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide

5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide (PubChem CID 167974518) has the molecular formula C19H24ClN5O3S and a molecular weight of 437.95 g/mol. Its IUPAC name is 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide
PubChem CID167974518
Molecular FormulaC19H24ClN5O3S
Molecular Weight437.95 g/mol
Exact Mass437.13
IUPAC Name5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide
SMILESNc1ccc(C(=O)NC2(CNC(=O)CCc3ccc(Cl)s3)CCOCC2)nc1N
InChIInChI=1S/C19H24ClN5O3S/c20-15-5-1-12(29-15)2-6-16(26)23-11-19(7-9-28-10-8-19)25-18(27)14-4-3-13(21)17(22)24-14/h1,3-5H,2,6-11,21H2,(H2,22,24)(H,23,26)(H,25,27)
InChIKeyNOSLMQWOMWXBQA-UHFFFAOYSA-N
XLogP1.99
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide?
The IUPAC name of 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide (CID 167974518) is 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide?
The canonical SMILES for 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide is Nc1ccc(C(=O)NC2(CNC(=O)CCc3ccc(Cl)s3)CCOCC2)nc1N.
What is the InChIKey of 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide?
The InChIKey is NOSLMQWOMWXBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5O3S/c20-15-5-1-12(29-15)2-6-16(26)23-11-19(7-9-28-10-8-19)25-18(27)14-4-3-13(21)17(22)24-14/h1,3-5H,2,6-11,21H2,(H2,22,24)(H,23,26)(H,25,27).
What are the key properties of 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide?
5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide has a molecular weight of 437.95 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-N-[4-[[3-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxan-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 167974518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).