[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate

C18H24N6O3S — CID 55974525

IUPAC[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)C(C)Sc2nnnn2C2CC2)cc1
InChIInChI=1S/C18H24N6O3S/c1-11(2)19-17(26)23(4)13-7-9-15(10-8-13)27-16(25)12(3)28-18-20-21-22-24(18)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,19,26)
InChIKeyZPCCYVDTNJHNPF-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.65
Rot. Bonds7

About [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 55974525) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
PubChem CID55974525
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
SMILESCC(C)NC(=O)N(C)c1ccc(OC(=O)C(C)Sc2nnnn2C2CC2)cc1
InChIInChI=1S/C18H24N6O3S/c1-11(2)19-17(26)23(4)13-7-9-15(10-8-13)27-16(25)12(3)28-18-20-21-22-24(18)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,19,26)
InChIKeyZPCCYVDTNJHNPF-UHFFFAOYSA-N
XLogP2.65
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 87044222
(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[4-(4-methylsulfonylphenoxy)phenyl]propanamide
CID 97316941
(2S)-N-(4-acetamidophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27096067
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24519960
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55974029
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[[4-(dimethylamino)phenyl]methyl]-N-ethylpropanamide
CID 51123994
(2S)-N-(2-cyclopentyloxyphenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 52518791
methyl 4-(1-cyclopropyltetrazol-5-yl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033609
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 46639260

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate (CID 55974525) is [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate is CC(C)NC(=O)N(C)c1ccc(OC(=O)C(C)Sc2nnnn2C2CC2)cc1.
What is the InChIKey of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is ZPCCYVDTNJHNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-11(2)19-17(26)23(4)13-7-9-15(10-8-13)27-16(25)12(3)28-18-20-21-22-24(18)14-5-6-14/h7-12,14H,5-6H2,1-4H3,(H,19,26).
What are the key properties of [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 404.50 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 55974525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).