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

C15H21N3O3S — CID 89200522

IUPACethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)NC2(CC3C[C@@H]3C)CC2)s1
InChIInChI=1S/C15H21N3O3S/c1-3-21-12(19)11-8-16-14(22-11)17-13(20)18-15(4-5-15)7-10-6-9(10)2/h8-10H,3-7H2,1-2H3,(H2,16,17,18,20)/t9-,10?/m0/s1
InChIKeyAKHPCIZQBJTXAN-RGURZIINSA-N
MW323.42 g/mol
LogP3.02
Rot. Bonds6

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

ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate (PubChem CID 89200522) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate
PubChem CID89200522
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Nameethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)NC2(CC3C[C@@H]3C)CC2)s1
InChIInChI=1S/C15H21N3O3S/c1-3-21-12(19)11-8-16-14(22-11)17-13(20)18-15(4-5-15)7-10-6-9(10)2/h8-10H,3-7H2,1-2H3,(H2,16,17,18,20)/t9-,10?/m0/s1
InChIKeyAKHPCIZQBJTXAN-RGURZIINSA-N
XLogP3.02
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate (CID 89200522) is ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NC(=O)NC2(CC3C[C@@H]3C)CC2)s1.
What is the InChIKey of ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is AKHPCIZQBJTXAN-RGURZIINSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-3-21-12(19)11-8-16-14(22-11)17-13(20)18-15(4-5-15)7-10-6-9(10)2/h8-10H,3-7H2,1-2H3,(H2,16,17,18,20)/t9-,10?/m0/s1.
What are the key properties of ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 323.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[(2S)-2-methylcyclopropyl]methyl]cyclopropyl]carbamoylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 89200522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).