N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

C22H22N4O5S — CID 42580675

About N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (PubChem CID 42580675) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
• PubChem CID: 42580675
• Molecular Formula: C22H22N4O5S
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.13
• IUPAC Name: N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide
• SMILES: COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3nc4ccccc4s3)[nH]c2c(OC)c1OC
• InChI: InChI=1S/C22H22N4O5S/c1-11(20(27)26-22-25-13-7-5-6-8-16(13)32-22)23-21(28)14-9-12-10-15(29-2)18(30-3)19(31-4)17(12)24-14/h5-11,24H,1-4H3,(H,23,28)(H,25,26,27)/t11-/m0/s1
• InChIKey: VYCCJJRQMOKYFU-NSHDSACASA-N
• XLogP: 3.56
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide (CID 42580675) is N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is COc1cc2cc(C(=O)N[C@@H](C)C(=O)Nc3nc4ccccc4s3)[nH]c2c(OC)c1OC.

What is the InChIKey of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?

The InChIKey is VYCCJJRQMOKYFU-NSHDSACASA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-11(20(27)26-22-25-13-7-5-6-8-16(13)32-22)23-21(28)14-9-12-10-15(29-2)18(30-3)19(31-4)17(12)24-14/h5-11,24H,1-4H3,(H,23,28)(H,25,26,27)/t11-/m0/s1.

What are the key properties of N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide?

N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-5,6,7-trimethoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 42580675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).