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

C28H30N6O3S — CID 46861522

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37)
InChIKeyXWLONETVJPZQKQ-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.53
Rot. Bonds8

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

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide (PubChem CID 46861522) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
PubChem CID46861522
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide
SMILESCC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(H,29,36)(H,30,37)
InChIKeyXWLONETVJPZQKQ-UHFFFAOYSA-N
XLogP4.53
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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

Launch Full Analysis

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]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide (CID 46861522) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide is CC(C)(C)NC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide?
The InChIKey is XWLONETVJPZQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-28(2,3)30-27(37)25(19-14-15-38-17-19)34(21-12-10-20(11-13-21)29-26(36)18-8-9-18)24(35)16-33-23-7-5-4-6-22(23)31-32-33/h4-7,10-15,17-18,25H,8-9,16H2,1-3H3,(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]cyclopropanecarboxamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]cyclopropanecarboxamide has a molecular weight of 530.65 g/mol, XLogP of 4.53, 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]cyclopropanecarboxamide is sourced from PubChem (CID 46861522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).