methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C25H25N5O4S — CID 55513307

IUPACmethyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cc2)c1C
InChIInChI=1S/C25H25N5O4S/c1-14-20(10-12-23(32)34-4)15(2)30(29-14)19-8-5-17(6-9-19)24(33)28-25-27-21-11-7-18(26-16(3)31)13-22(21)35-25/h5-9,11,13H,10,12H2,1-4H3,(H,26,31)(H,27,28,33)
InChIKeyCOELPOZUMZLVNH-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.42
Rot. Bonds7

About methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 55513307) has the molecular formula C25H25N5O4S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID55513307
Molecular FormulaC25H25N5O4S
Molecular Weight491.57 g/mol
Exact Mass491.16
IUPAC Namemethyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cc2)c1C
InChIInChI=1S/C25H25N5O4S/c1-14-20(10-12-23(32)34-4)15(2)30(29-14)19-8-5-17(6-9-19)24(33)28-25-27-21-11-7-18(26-16(3)31)13-22(21)35-25/h5-9,11,13H,10,12H2,1-4H3,(H,26,31)(H,27,28,33)
InChIKeyCOELPOZUMZLVNH-UHFFFAOYSA-N
XLogP4.42
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 134046171
methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 60596692
methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46465185
N-(6-acetamido-1,3-benzothiazol-2-yl)-3,4-dimethylbenzamide
CID 952086
methyl 3-[1-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 26312265
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-pyrrol-1-ylbenzamide
CID 24564408
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 134052955
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
CID 16561754
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 27556999

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 55513307) is methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is COELPOZUMZLVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S/c1-14-20(10-12-23(32)34-4)15(2)30(29-14)19-8-5-17(6-9-19)24(33)28-25-27-21-11-7-18(26-16(3)31)13-22(21)35-25/h5-9,11,13H,10,12H2,1-4H3,(H,26,31)(H,27,28,33).
What are the key properties of methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 491.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 55513307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).