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

C26H27FN4O6S2 — CID 137394661

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

cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 137394661) has the molecular formula C26H27FN4O6S2 and a molecular weight of 574.66 g/mol. Its IUPAC name is cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• PubChem CID: 137394661
• Molecular Formula: C26H27FN4O6S2
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.14
• IUPAC Name: cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• SMILES: CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCC4CC4)cc3)cc2s1
• InChI: InChI=1S/C26H27FN4O6S2/c1-39(35,36)23(24(33)28-12-22(32)29-16-8-9-16)25-31-20-11-19(27)18(10-21(20)38-25)15-4-6-17(7-5-15)30-26(34)37-13-14-2-3-14/h4-7,10-11,14,16,23H,2-3,8-9,12-13H2,1H3,(H,28,33)(H,29,32)(H,30,34)
• InChIKey: ROYOYGBYUTURGZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The IUPAC name of cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 137394661) is cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

What is the SMILES notation for cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The canonical SMILES for cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCC4CC4)cc3)cc2s1.

What is the InChIKey of cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

The InChIKey is ROYOYGBYUTURGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O6S2/c1-39(35,36)23(24(33)28-12-22(32)29-16-8-9-16)25-31-20-11-19(27)18(10-21(20)38-25)15-4-6-17(7-5-15)30-26(34)37-13-14-2-3-14/h4-7,10-11,14,16,23H,2-3,8-9,12-13H2,1H3,(H,28,33)(H,29,32)(H,30,34).

What are the key properties of cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate?

cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 574.66 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-methylsulfonyl-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 137394661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).