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

C30H30FN5O7S2 — CID 137374950

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

pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 137374950) has the molecular formula C30H30FN5O7S2 and a molecular weight of 655.73 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• PubChem CID: 137374950
• Molecular Formula: C30H30FN5O7S2
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.16
• IUPAC Name: pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccn4)cc3)cc2s1
• InChI: InChI=1S/C30H30FN5O7S2/c1-42-12-13-45(40,41)27(28(38)33-16-26(37)34-19-9-10-19)29-36-24-15-23(31)22(14-25(24)44-29)18-5-7-20(8-6-18)35-30(39)43-17-21-4-2-3-11-32-21/h2-8,11,14-15,19,27H,9-10,12-13,16-17H2,1H3,(H,33,38)(H,34,37)(H,35,39)
• InChIKey: OOQCKZZQDGIUCI-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 165.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 137374950) is pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate.

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

The canonical SMILES for pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(NC(=O)OCc4ccccn4)cc3)cc2s1.

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

The InChIKey is OOQCKZZQDGIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O7S2/c1-42-12-13-45(40,41)27(28(38)33-16-26(37)34-19-9-10-19)29-36-24-15-23(31)22(14-25(24)44-29)18-5-7-20(8-6-18)35-30(39)43-17-21-4-2-3-11-32-21/h2-8,11,14-15,19,27H,9-10,12-13,16-17H2,1H3,(H,33,38)(H,34,37)(H,35,39).

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

pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 655.73 g/mol, XLogP of 3.74, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-5-fluoro-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 137374950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).