ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate

C17H27N3O3S — CID 89200543

IUPACethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)NC(CC)(CC)CC2C[C@@H]2C)s1
InChIInChI=1S/C17H27N3O3S/c1-5-17(6-2,9-12-8-11(12)4)20-15(22)19-16-18-10-13(24-16)14(21)23-7-3/h10-12H,5-9H2,1-4H3,(H2,18,19,20,22)/t11-,12?/m0/s1
InChIKeyGMUANWXAKPOCMN-PXYINDEMSA-N
MW353.49 g/mol
LogP4.05
Rot. Bonds8

About ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate

ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 89200543) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate
PubChem CID89200543
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Nameethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)NC(CC)(CC)CC2C[C@@H]2C)s1
InChIInChI=1S/C17H27N3O3S/c1-5-17(6-2,9-12-8-11(12)4)20-15(22)19-16-18-10-13(24-16)14(21)23-7-3/h10-12H,5-9H2,1-4H3,(H2,18,19,20,22)/t11-,12?/m0/s1
InChIKeyGMUANWXAKPOCMN-PXYINDEMSA-N
XLogP4.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate (CID 89200543) is ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NC(=O)NC(CC)(CC)CC2C[C@@H]2C)s1.
What is the InChIKey of ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is GMUANWXAKPOCMN-PXYINDEMSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-5-17(6-2,9-12-8-11(12)4)20-15(22)19-16-18-10-13(24-16)14(21)23-7-3/h10-12H,5-9H2,1-4H3,(H2,18,19,20,22)/t11-,12?/m0/s1.
What are the key properties of ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate?
ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[(2S)-2-methylcyclopropyl]methyl]pentan-3-ylcarbamoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89200543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).