[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

C18H19N3O4S2 — CID 18155278

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccccc1SCc1cscn1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C18H19N3O4S2/c1-11(16(22)21-18(24)20-12-6-7-12)25-17(23)14-4-2-3-5-15(14)27-9-13-8-26-10-19-13/h2-5,8,10-12H,6-7,9H2,1H3,(H2,20,21,22,24)
InChIKeyKMXMQHFDYSVRIE-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.97
Rot. Bonds7

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (PubChem CID 18155278) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
PubChem CID18155278
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
SMILESCC(OC(=O)c1ccccc1SCc1cscn1)C(=O)NC(=O)NC1CC1
InChIInChI=1S/C18H19N3O4S2/c1-11(16(22)21-18(24)20-12-6-7-12)25-17(23)14-4-2-3-5-15(14)27-9-13-8-26-10-19-13/h2-5,8,10-12H,6-7,9H2,1H3,(H2,20,21,22,24)
InChIKeyKMXMQHFDYSVRIE-UHFFFAOYSA-N
XLogP2.97
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959484
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9062298
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8658606
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55522849
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18122177
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 30392570
[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 55538053
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476830
[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
CID 119492611
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373032
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate (CID 18155278) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is CC(OC(=O)c1ccccc1SCc1cscn1)C(=O)NC(=O)NC1CC1.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
The InChIKey is KMXMQHFDYSVRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-11(16(22)21-18(24)20-12-6-7-12)25-17(23)14-4-2-3-5-15(14)27-9-13-8-26-10-19-13/h2-5,8,10-12H,6-7,9H2,1H3,(H2,20,21,22,24).
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate has a molecular weight of 405.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 18155278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).