methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate

C21H21N5O3S — CID 68641531

IUPACmethyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cnc(NC(=O)NCC3CC3)cc2-c2nc(C)cs2)c1
InChIInChI=1S/C21H21N5O3S/c1-12-11-30-19(25-12)16-6-18(26-21(28)24-7-13-3-4-13)23-10-17(16)14-5-15(9-22-8-14)20(27)29-2/h5-6,8-11,13H,3-4,7H2,1-2H3,(H2,23,24,26,28)
InChIKeyZJFUPHGUMRETSM-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.89
Rot. Bonds6

About methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate

methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 68641531) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID68641531
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Namemethyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cnc(NC(=O)NCC3CC3)cc2-c2nc(C)cs2)c1
InChIInChI=1S/C21H21N5O3S/c1-12-11-30-19(25-12)16-6-18(26-21(28)24-7-13-3-4-13)23-10-17(16)14-5-15(9-22-8-14)20(27)29-2/h5-6,8-11,13H,3-4,7H2,1-2H3,(H2,23,24,26,28)
InChIKeyZJFUPHGUMRETSM-UHFFFAOYSA-N
XLogP3.89
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate (CID 68641531) is methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2cnc(NC(=O)NCC3CC3)cc2-c2nc(C)cs2)c1.
What is the InChIKey of methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is ZJFUPHGUMRETSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-12-11-30-19(25-12)16-6-18(26-21(28)24-7-13-3-4-13)23-10-17(16)14-5-15(9-22-8-14)20(27)29-2/h5-6,8-11,13H,3-4,7H2,1-2H3,(H2,23,24,26,28).
What are the key properties of methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 423.50 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(cyclopropylmethylcarbamoylamino)-4-(4-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 68641531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).