1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one

C29H35N5O3S — CID 143483021

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one

1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one (PubChem CID 143483021) has the molecular formula C29H35N5O3S and a molecular weight of 533.70 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one
• PubChem CID: 143483021
• Molecular Formula: C29H35N5O3S
• Molecular Weight: 533.70 g/mol
• Exact Mass: 533.25
• IUPAC Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one
• SMILES: COCCCCC(CCOC)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1
• InChI: InChI=1S/C29H35N5O3S/c1-36-15-4-3-5-21(11-16-37-2)29(35)34-13-9-20(10-14-34)26-18-23-24(8-12-30-28(23)33-26)32-22-6-7-25-27(17-22)38-19-31-25/h6-9,12,17-19,21H,3-5,10-11,13-16H2,1-2H3,(H2,30,32,33)
• InChIKey: MLFVTMIBQOBDAP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one?

The IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one (CID 143483021) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one.

What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one?

The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one is COCCCCC(CCOC)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ccnc3[nH]2)CC1.

What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one?

The InChIKey is MLFVTMIBQOBDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S/c1-36-15-4-3-5-21(11-16-37-2)29(35)34-13-9-20(10-14-34)26-18-23-24(8-12-30-28(23)33-26)32-22-6-7-25-27(17-22)38-19-31-25/h6-9,12,17-19,21H,3-5,10-11,13-16H2,1-2H3,(H2,30,32,33).

What are the key properties of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one?

1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one has a molecular weight of 533.70 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-methoxy-2-(2-methoxyethyl)hexan-1-one is sourced from PubChem (CID 143483021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).