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

C30H29FN4O5S2 — CID 137394665

IUPACN-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C30H29FN4O5S2/c1-42(39,40)28(29(38)32-17-27(37)34-21-12-13-21)30-35-24-16-23(31)22(15-25(24)41-30)19-8-10-20(11-9-19)33-26(36)14-7-18-5-3-2-4-6-18/h2-6,8-11,15-16,21,28H,7,12-14,17H2,1H3,(H,32,38)(H,33,36)(H,34,37)
InChIKeyXGBXHINLAJILJM-UHFFFAOYSA-N
MW608.72 g/mol
LogP4.15
Rot. Bonds11

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

N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide (PubChem CID 137394665) has the molecular formula C30H29FN4O5S2 and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-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-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide
PubChem CID137394665
Molecular FormulaC30H29FN4O5S2
Molecular Weight608.72 g/mol
Exact Mass608.16
IUPAC NameN-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)CCc4ccccc4)cc3)cc2s1
InChIInChI=1S/C30H29FN4O5S2/c1-42(39,40)28(29(38)32-17-27(37)34-21-12-13-21)30-35-24-16-23(31)22(15-25(24)41-30)19-8-10-20(11-9-19)33-26(36)14-7-18-5-3-2-4-6-18/h2-6,8-11,15-16,21,28H,7,12-14,17H2,1H3,(H,32,38)(H,33,36)(H,34,37)
InChIKeyXGBXHINLAJILJM-UHFFFAOYSA-N
XLogP4.15
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.72
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide 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-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-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-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide (CID 137394665) is N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide is CS(=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-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide?
The InChIKey is XGBXHINLAJILJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5S2/c1-42(39,40)28(29(38)32-17-27(37)34-21-12-13-21)30-35-24-16-23(31)22(15-25(24)41-30)19-8-10-20(11-9-19)33-26(36)14-7-18-5-3-2-4-6-18/h2-6,8-11,15-16,21,28H,7,12-14,17H2,1H3,(H,32,38)(H,33,36)(H,34,37).
What are the key properties of N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide?
N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide has a molecular weight of 608.72 g/mol, XLogP of 4.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 137394665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).