2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C14H19N3O3S — CID 114325398

IUPAC2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NCC1CCCCS1
InChIInChI=1S/C14H19N3O3S/c18-13(19)10-4-5-15-11(7-10)8-16-14(20)17-9-12-3-1-2-6-21-12/h4-5,7,12H,1-3,6,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyHEJRCYYIJBNOFK-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.86
Rot. Bonds5

About 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 114325398) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID114325398
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)ccn1)NCC1CCCCS1
InChIInChI=1S/C14H19N3O3S/c18-13(19)10-4-5-15-11(7-10)8-16-14(20)17-9-12-3-1-2-6-21-12/h4-5,7,12H,1-3,6,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyHEJRCYYIJBNOFK-UHFFFAOYSA-N
XLogP1.86
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(cycloheptylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325102
2-(thiolan-2-ylmethylamino)pyridine-4-carboxylic acid
CID 80585485
2-[(cyclopropanecarbonylamino)methyl]pyridine-4-carboxylic acid
CID 112532887
2-[(thiolan-3-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 103064162
2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[[(4-hydroxycyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 104966797
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
4-[2-(thiolan-2-ylmethylcarbamoylamino)ethyl]benzoic acid
CID 80584030
2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325267
2-[[[cyclopentylmethyl(methyl)carbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325320
2-[[(3-methylcyclopentyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114548800

Frequently Asked Questions

What is the IUPAC name of 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 114325398) is 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is O=C(NCc1cc(C(=O)O)ccn1)NCC1CCCCS1.
What is the InChIKey of 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is HEJRCYYIJBNOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-13(19)10-4-5-15-11(7-10)8-16-14(20)17-9-12-3-1-2-6-21-12/h4-5,7,12H,1-3,6,8-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thian-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114325398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).