N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde

C36H45FN4O5S — CID 144885595

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde (PubChem CID 144885595) has the molecular formula C36H45FN4O5S and a molecular weight of 664.84 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde
• PubChem CID: 144885595
• Molecular Formula: C36H45FN4O5S
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.31
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde
• SMILES: C=O.C=O.CC.CC.CC(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)cc2s1
• InChI: InChI=1S/C30H29FN4O3S.2C2H6.2CH2O/c1-18(29(38)32-17-28(37)34-22-12-13-22)30-35-25-16-24(31)23(15-26(25)39-30)20-8-10-21(11-9-20)33-27(36)14-7-19-5-3-2-4-6-19;4*1-2/h2-6,8-11,15-16,18,22H,7,12-14,17H2,1H3,(H,32,38)(H,33,36)(H,34,37);2*1-2H3;2*1H2
• InChIKey: UTNHZQVTDRSZMD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde (CID 144885595) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde is C=O.C=O.CC.CC.CC(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde?

The InChIKey is UTNHZQVTDRSZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O3S.2C2H6.2CH2O/c1-18(29(38)32-17-28(37)34-22-12-13-22)30-35-25-16-24(31)23(15-26(25)39-30)20-8-10-21(11-9-20)33-27(36)14-7-19-5-3-2-4-6-19;4*1-2/h2-6,8-11,15-16,18,22H,7,12-14,17H2,1H3,(H,32,38)(H,33,36)(H,34,37);2*1-2H3;2*1H2.

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde has a molecular weight of 664.84 g/mol, XLogP of 6.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(3-phenylpropanoylamino)phenyl]-1,3-benzothiazol-2-yl]propanamide;ethane;formaldehyde is sourced from PubChem (CID 144885595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).