N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide

C29H25ClN6O4S — CID 43820617

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H25ClN6O4S/c1-2-23(29(38)31-20-11-12-25-26(13-20)40-17-39-25)35(28(37)15-36-24-6-4-3-5-21(24)33-34-36)14-27-32-22(16-41-27)18-7-9-19(30)10-8-18/h3-13,16,23H,2,14-15,17H2,1H3,(H,31,38)
InChIKeyHLYHJQYEXZYGAG-UHFFFAOYSA-N
MW589.08 g/mol
LogP5.38
Rot. Bonds9

About N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide (PubChem CID 43820617) has the molecular formula C29H25ClN6O4S and a molecular weight of 589.08 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide
PubChem CID43820617
Molecular FormulaC29H25ClN6O4S
Molecular Weight589.08 g/mol
Exact Mass588.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C29H25ClN6O4S/c1-2-23(29(38)31-20-11-12-25-26(13-20)40-17-39-25)35(28(37)15-36-24-6-4-3-5-21(24)33-34-36)14-27-32-22(16-41-27)18-7-9-19(30)10-8-18/h3-13,16,23H,2,14-15,17H2,1H3,(H,31,38)
InChIKeyHLYHJQYEXZYGAG-UHFFFAOYSA-N
XLogP5.38
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.08
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]butanamide
CID 43820359
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]propanamide
CID 1497894
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide
CID 4250778
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-propan-2-ylphenyl)acetamide
CID 3548043
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]-3-methylbutanamide
CID 43820626
N-(1,3-benzodioxol-5-yl)-1-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]cyclohexane-1-carboxamide
CID 43820622
N-(1,3-benzodioxol-5-yl)-2-[(2-phenylacetyl)-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]butanamide
CID 43821308
N-(1,3-benzodioxol-5-yl)-2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl-(2-phenylacetyl)amino]butanamide
CID 43821323
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 5221079
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-(4-methoxyphenyl)butanamide
CID 43820222
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 43820557
2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]-N-[4-(dimethylamino)phenyl]-2-methylbutanamide
CID 43820362

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide (CID 43820617) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide is CCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccc(Cl)cc2)cs1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide?
The InChIKey is HLYHJQYEXZYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O4S/c1-2-23(29(38)31-20-11-12-25-26(13-20)40-17-39-25)35(28(37)15-36-24-6-4-3-5-21(24)33-34-36)14-27-32-22(16-41-27)18-7-9-19(30)10-8-18/h3-13,16,23H,2,14-15,17H2,1H3,(H,31,38).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide has a molecular weight of 589.08 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl]amino]butanamide is sourced from PubChem (CID 43820617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).