methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate

C30H27N5O6S2 — CID 122681840

About methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate

methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate (PubChem CID 122681840) has the molecular formula C30H27N5O6S2 and a molecular weight of 617.71 g/mol. Its IUPAC name is methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate
• PubChem CID: 122681840
• Molecular Formula: C30H27N5O6S2
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.14
• IUPAC Name: methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1cccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)Cc4cccc(C#N)c4)sc3c2)c1
• InChI: InChI=1S/C30H27N5O6S2/c1-41-30(38)34-23-7-3-6-20(13-23)21-8-11-24-25(14-21)42-29(35-24)27(28(37)32-16-26(36)33-22-9-10-22)43(39,40)17-19-5-2-4-18(12-19)15-31/h2-8,11-14,22,27H,9-10,16-17H2,1H3,(H,32,37)(H,33,36)(H,34,38)
• InChIKey: WTWYHOQPQIJFTG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 167.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate (CID 122681840) is methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate is COC(=O)Nc1cccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)Cc4cccc(C#N)c4)sc3c2)c1.

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

The InChIKey is WTWYHOQPQIJFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O6S2/c1-41-30(38)34-23-7-3-6-20(13-23)21-8-11-24-25(14-21)42-29(35-24)27(28(37)32-16-26(36)33-22-9-10-22)43(39,40)17-19-5-2-4-18(12-19)15-31/h2-8,11-14,22,27H,9-10,16-17H2,1H3,(H,32,37)(H,33,36)(H,34,38).

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

methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate has a molecular weight of 617.71 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[2-[1-[(3-cyanophenyl)methylsulfonyl]-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]phenyl]carbamate is sourced from PubChem (CID 122681840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).