2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol

C35H41N5O5S — CID 144506288

IUPAC2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol
SMILESCc1c(CC(N)=O)c(C(C)C)nn1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.Cc1ccc(S)cc1
InChIInChI=1S/C28H33N5O5.C7H8S/c1-17(2)27-21(14-25(29)34)18(3)33(31-27)15-26(35)30-22(12-19-8-6-5-7-9-19)28(36)32(4)20-10-11-23-24(13-20)38-16-37-23;1-6-2-4-7(8)5-3-6/h5-11,13,17,22H,12,14-16H2,1-4H3,(H2,29,34)(H,30,35);2-5,8H,1H3
InChIKeyBHQHAZQAFPHXEP-UHFFFAOYSA-N
MW643.81 g/mol
LogP4.75
Rot. Bonds10

About 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol

2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol (PubChem CID 144506288) has the molecular formula C35H41N5O5S and a molecular weight of 643.81 g/mol. Its IUPAC name is 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol.

Molecular Properties

Compound Name2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol
PubChem CID144506288
Molecular FormulaC35H41N5O5S
Molecular Weight643.81 g/mol
Exact Mass643.28
IUPAC Name2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol
SMILESCc1c(CC(N)=O)c(C(C)C)nn1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.Cc1ccc(S)cc1
InChIInChI=1S/C28H33N5O5.C7H8S/c1-17(2)27-21(14-25(29)34)18(3)33(31-27)15-26(35)30-22(12-19-8-6-5-7-9-19)28(36)32(4)20-10-11-23-24(13-20)38-16-37-23;1-6-2-4-7(8)5-3-6/h5-11,13,17,22H,12,14-16H2,1-4H3,(H2,29,34)(H,30,35);2-5,8H,1H3
InChIKeyBHQHAZQAFPHXEP-UHFFFAOYSA-N
XLogP4.75
TPSA128.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.81
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol?
The IUPAC name of 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol (CID 144506288) is 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol.
What is the SMILES notation for 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol?
The canonical SMILES for 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol is Cc1c(CC(N)=O)c(C(C)C)nn1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccc2c(c1)OCO2.Cc1ccc(S)cc1.
What is the InChIKey of 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol?
The InChIKey is BHQHAZQAFPHXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5.C7H8S/c1-17(2)27-21(14-25(29)34)18(3)33(31-27)15-26(35)30-22(12-19-8-6-5-7-9-19)28(36)32(4)20-10-11-23-24(13-20)38-16-37-23;1-6-2-4-7(8)5-3-6/h5-11,13,17,22H,12,14-16H2,1-4H3,(H2,29,34)(H,30,35);2-5,8H,1H3.
What are the key properties of 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol?
2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol has a molecular weight of 643.81 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(2-amino-2-oxoethyl)-5-methyl-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide;4-methylbenzenethiol is sourced from PubChem (CID 144506288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).