trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate

C13H18N2O3S — CID 30610652

IUPACtrans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1nc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@@H]2C)sc1C
InChIInChI=1S/C13H18N2O3S/c1-6-5-10(6)12(17)18-8(3)11(16)15-13-14-7(2)9(4)19-13/h6,8,10H,5H2,1-4H3,(H,14,15,16)/t6-,8-,10-/m0/s1
InChIKeyNORNBKAQQVZEDQ-HKPALBBZSA-N
MW282.37 g/mol
LogP2.29
Rot. Bonds4

About trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate

trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 30610652) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID30610652
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Nametrans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1nc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@@H]2C)sc1C
InChIInChI=1S/C13H18N2O3S/c1-6-5-10(6)12(17)18-8(3)11(16)15-13-14-7(2)9(4)19-13/h6,8,10H,5H2,1-4H3,(H,14,15,16)/t6-,8-,10-/m0/s1
InChIKeyNORNBKAQQVZEDQ-HKPALBBZSA-N
XLogP2.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate (CID 30610652) is trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate is Cc1nc(NC(=O)[C@H](C)OC(=O)[C@H]2C[C@@H]2C)sc1C.
What is the InChIKey of trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is NORNBKAQQVZEDQ-HKPALBBZSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-6-5-10(6)12(17)18-8(3)11(16)15-13-14-7(2)9(4)19-13/h6,8,10H,5H2,1-4H3,(H,14,15,16)/t6-,8-,10-/m0/s1.
What are the key properties of trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate?
trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 282.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(2S)-1-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 30610652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).