N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

C29H32N6O3S — CID 127046299

About N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide

N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (PubChem CID 127046299) has the molecular formula C29H32N6O3S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
• PubChem CID: 127046299
• Molecular Formula: C29H32N6O3S
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(C5CCN(C(C)C)CC5)cc4)sc3c2)ccn1
• InChI: InChI=1S/C29H32N6O3S/c1-18(2)35-14-11-20(12-15-35)19-4-6-21(7-5-19)32-28(37)34-29-33-24-9-8-22(17-26(24)39-29)38-23-10-13-31-25(16-23)27(36)30-3/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H,30,36)(H2,32,33,34,37)
• InChIKey: IPLRKODPWNDSPS-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?

The IUPAC name of N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide (CID 127046299) is N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(NC(=O)Nc4ccc(C5CCN(C(C)C)CC5)cc4)sc3c2)ccn1.

What is the InChIKey of N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?

The InChIKey is IPLRKODPWNDSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3S/c1-18(2)35-14-11-20(12-15-35)19-4-6-21(7-5-19)32-28(37)34-29-33-24-9-8-22(17-26(24)39-29)38-23-10-13-31-25(16-23)27(36)30-3/h4-10,13,16-18,20H,11-12,14-15H2,1-3H3,(H,30,36)(H2,32,33,34,37).

What are the key properties of N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide?

N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide has a molecular weight of 544.68 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[2-[[4-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoylamino]-1,3-benzothiazol-6-yl]oxy]pyridine-2-carboxamide is sourced from PubChem (CID 127046299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).