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

C27H30N6O3S — CID 45382031

IUPACN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C27H30N6O3S/c1-5-23(34)28-19-10-12-20(13-11-19)33(24(35)16-32-22-9-7-6-8-21(22)30-31-32)25(18-14-15-37-17-18)26(36)29-27(2,3)4/h6-15,17,25H,5,16H2,1-4H3,(H,28,34)(H,29,36)
InChIKeyLLDUVMWNWSALDZ-UHFFFAOYSA-N
MW518.64 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]propanamide

N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide (PubChem CID 45382031) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide
PubChem CID45382031
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC NameN-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C27H30N6O3S/c1-5-23(34)28-19-10-12-20(13-11-19)33(24(35)16-32-22-9-7-6-8-21(22)30-31-32)25(18-14-15-37-17-18)26(36)29-27(2,3)4/h6-15,17,25H,5,16H2,1-4H3,(H,28,34)(H,29,36)
InChIKeyLLDUVMWNWSALDZ-UHFFFAOYSA-N
XLogP4.53
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]propanamide?
The IUPAC name of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide (CID 45382031) is N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide?
The canonical SMILES for N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide is CCC(=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]propanamide?
The InChIKey is LLDUVMWNWSALDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-5-23(34)28-19-10-12-20(13-11-19)33(24(35)16-32-22-9-7-6-8-21(22)30-31-32)25(18-14-15-37-17-18)26(36)29-27(2,3)4/h6-15,17,25H,5,16H2,1-4H3,(H,28,34)(H,29,36).
What are the key properties of N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide?
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-2-oxo-1-thiophen-3-ylethyl]amino]phenyl]propanamide has a molecular weight of 518.64 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]propanamide is sourced from PubChem (CID 45382031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).