N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide

C22H19N3O3S2 — CID 20874361

About N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide

N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide (PubChem CID 20874361) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide
• PubChem CID: 20874361
• Molecular Formula: C22H19N3O3S2
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.09
• IUPAC Name: N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1cccs1
• InChI: InChI=1S/C22H19N3O3S2/c26-20-12-15(24-22-25(20)17-7-1-2-8-18(17)30-22)13-28-16-6-3-5-14(11-16)23-21(27)19-9-4-10-29-19/h3-6,9-12H,1-2,7-8,13H2,(H,23,27)
• InChIKey: VCYFTKABLPSQFQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide (CID 20874361) is N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1)c1cccs1.

What is the InChIKey of N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

The InChIKey is VCYFTKABLPSQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c26-20-12-15(24-22-25(20)17-7-1-2-8-18(17)30-22)13-28-16-6-3-5-14(11-16)23-21(27)19-9-4-10-29-19/h3-6,9-12H,1-2,7-8,13H2,(H,23,27).

What are the key properties of N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide?

N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-2-yl)methoxy]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 20874361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).