N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide

C32H33FN4O6S2 — CID 122681801

IUPACN-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C32H33FN4O6S2/c1-43-15-16-45(41,42)30(31(40)34-19-29(39)36-23-12-13-23)32-37-26-18-25(33)24(17-27(26)44-32)21-8-10-22(11-9-21)35-28(38)14-7-20-5-3-2-4-6-20/h2-6,8-11,17-18,23,30H,7,12-16,19H2,1H3,(H,34,40)(H,35,38)(H,36,39)
InChIKeyMNACOROAYLXWJN-UHFFFAOYSA-N
MW652.77 g/mol
LogP4.17
Rot. Bonds14

About N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide

N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide (PubChem CID 122681801) has the molecular formula C32H33FN4O6S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide
PubChem CID122681801
Molecular FormulaC32H33FN4O6S2
Molecular Weight652.77 g/mol
Exact Mass652.18
IUPAC NameN-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C32H33FN4O6S2/c1-43-15-16-45(41,42)30(31(40)34-19-29(39)36-23-12-13-23)32-37-26-18-25(33)24(17-27(26)44-32)21-8-10-22(11-9-21)35-28(38)14-7-20-5-3-2-4-6-20/h2-6,8-11,17-18,23,30H,7,12-16,19H2,1H3,(H,34,40)(H,35,38)(H,36,39)
InChIKeyMNACOROAYLXWJN-UHFFFAOYSA-N
XLogP4.17
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.77
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide?
The IUPAC name of N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide (CID 122681801) is N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)cc2s1.
What is the InChIKey of N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide?
The InChIKey is MNACOROAYLXWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O6S2/c1-43-15-16-45(41,42)30(31(40)34-19-29(39)36-23-12-13-23)32-37-26-18-25(33)24(17-27(26)44-32)21-8-10-22(11-9-21)35-28(38)14-7-20-5-3-2-4-6-20/h2-6,8-11,17-18,23,30H,7,12-16,19H2,1H3,(H,34,40)(H,35,38)(H,36,39).
What are the key properties of N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide?
N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide has a molecular weight of 652.77 g/mol, XLogP of 4.17, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 122681801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).