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

C30H28N6O4S — CID 4250778

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C30H28N6O4S/c1-19(2)29(30(38)31-21-12-13-25-26(14-21)40-18-39-25)35(15-27-32-23(17-41-27)20-8-4-3-5-9-20)28(37)16-36-24-11-7-6-10-22(24)33-34-36/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,31,38)
InChIKeyUXNYJSWGYPRLBS-UHFFFAOYSA-N
MW568.66 g/mol
LogP4.98
Rot. Bonds9

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

N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide (PubChem CID 4250778) has the molecular formula C30H28N6O4S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide
PubChem CID4250778
Molecular FormulaC30H28N6O4S
Molecular Weight568.66 g/mol
Exact Mass568.19
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C30H28N6O4S/c1-19(2)29(30(38)31-21-12-13-25-26(14-21)40-18-39-25)35(15-27-32-23(17-41-27)20-8-4-3-5-9-20)28(37)16-36-24-11-7-6-10-22(24)33-34-36/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,31,38)
InChIKeyUXNYJSWGYPRLBS-UHFFFAOYSA-N
XLogP4.98
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
(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]-2-(4-propan-2-ylphenyl)acetamide
CID 3548043
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
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
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-N-[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetamide
CID 17037518
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(4-chlorophenyl)-N-(4-methoxyphenyl)acetamide
CID 5221079
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-phenylacetamide
CID 43820557
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-thiophen-2-ylacetamide
CID 1495684
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 99649740
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-phenylacetamide
CID 43820634

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide?
The IUPAC name of 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) is N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide is CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1nc(-c2ccccc2)cs1)C(=O)Cn1nnc2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide?
The InChIKey is UXNYJSWGYPRLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4S/c1-19(2)29(30(38)31-21-12-13-25-26(14-21)40-18-39-25)35(15-27-32-23(17-41-27)20-8-4-3-5-9-20)28(37)16-36-24-11-7-6-10-22(24)33-34-36/h3-14,17,19,29H,15-16,18H2,1-2H3,(H,31,38).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide has a molecular weight of 568.66 g/mol, XLogP of 4.98, 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-phenyl-1,3-thiazol-2-yl)methyl]amino]-3-methylbutanamide is sourced from PubChem (CID 4250778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).