N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide

C28H32N6O3S — CID 45382032

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C28H32N6O3S/c1-18(2)26(36)29-20-10-12-21(13-11-20)34(24(35)16-33-23-9-7-6-8-22(23)31-32-33)25(19-14-15-38-17-19)27(37)30-28(3,4)5/h6-15,17-18,25H,16H2,1-5H3,(H,29,36)(H,30,37)
InChIKeyPCVUBRKQJSUBFP-UHFFFAOYSA-N
MW532.67 g/mol
LogP4.78
Rot. Bonds8

About N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide (PubChem CID 45382032) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide
PubChem CID45382032
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C28H32N6O3S/c1-18(2)26(36)29-20-10-12-21(13-11-20)34(24(35)16-33-23-9-7-6-8-22(23)31-32-33)25(19-14-15-38-17-19)27(37)30-28(3,4)5/h6-15,17-18,25H,16H2,1-5H3,(H,29,36)(H,30,37)
InChIKeyPCVUBRKQJSUBFP-UHFFFAOYSA-N
XLogP4.78
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ML300
CID 46861530
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}benzamide
CID 46861528
2-(benzotriazol-1-yl)-N-(4-phenylphenyl)-N-(thiophen-3-ylmethyl)acetamide
CID 56973489
N-{4-[(1h-Benzotriazol-1-Ylacetyl)(Thiophen-3-Ylmethyl)amino]phenyl}thiophene-2-Carboxamide
CID 46861527
ML300-based SC inhibitor 10
CID 156027211
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
CID 46861522
2-(benzotriazol-1-yl)-N-[4-(2-oxo-1H-pyridin-3-yl)phenyl]-N-(thiophen-3-ylmethyl)acetamide
CID 166629211
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-(4-acetamidophenyl)acetamido]-N-tert-butyl-2-(thiophen-3-yl)acetamide
CID 45382022
2-[2-(1H-1,2,3-benzotriazol-1-yl)-N-(4-methanesulfonamidophenyl)acetamido]-N-tert-butyl-2-(thiophen-3-yl)acetamide
CID 45382030
acs.jmedchem.1c00409_ST.454
CID 45382031
acs.jmedchem.1c00409_ST.621
CID 46861521
N-(4-(2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(2-(tert-butylamino)-2-oxo-1-(thiophen-3-yl)ethyl)acetamido)phenyl)cyclobutanecarboxamide
CID 46861523

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide (CID 45382032) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is PCVUBRKQJSUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-18(2)26(36)29-20-10-12-21(13-11-20)34(24(35)16-33-23-9-7-6-8-22(23)31-32-33)25(19-14-15-38-17-19)27(37)30-28(3,4)5/h6-15,17-18,25H,16H2,1-5H3,(H,29,36)(H,30,37).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 532.67 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 45382032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).