N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide

C29H26N6O3S2 — CID 138607167

IUPACN-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C29H26N6O3S2/c1-38-23-9-4-8-22(18-23)26-27(35-16-17-39-29(35)34-26)25-12-15-31-28(33-25)30-13-5-14-32-40(36,37)24-11-10-20-6-2-3-7-21(20)19-24/h2-4,6-12,15-19,32H,5,13-14H2,1H3,(H,30,31,33)
InChIKeyMNYNMCHVIOLYGI-UHFFFAOYSA-N
MW570.70 g/mol
LogP5.46
Rot. Bonds10

About N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide

N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide (PubChem CID 138607167) has the molecular formula C29H26N6O3S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide
PubChem CID138607167
Molecular FormulaC29H26N6O3S2
Molecular Weight570.70 g/mol
Exact Mass570.15
IUPAC NameN-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C29H26N6O3S2/c1-38-23-9-4-8-22(18-23)26-27(35-16-17-39-29(35)34-26)25-12-15-31-28(33-25)30-13-5-14-32-40(36,37)24-11-10-20-6-2-3-7-21(20)19-24/h2-4,6-12,15-19,32H,5,13-14H2,1H3,(H,30,31,33)
InChIKeyMNYNMCHVIOLYGI-UHFFFAOYSA-N
XLogP5.46
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide (CID 138607167) is N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3ccc4ccccc4c3)n2)c1.
What is the InChIKey of N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide?
The InChIKey is MNYNMCHVIOLYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S2/c1-38-23-9-4-8-22(18-23)26-27(35-16-17-39-29(35)34-26)25-12-15-31-28(33-25)30-13-5-14-32-40(36,37)24-11-10-20-6-2-3-7-21(20)19-24/h2-4,6-12,15-19,32H,5,13-14H2,1H3,(H,30,31,33).
What are the key properties of N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide?
N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide has a molecular weight of 570.70 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 138607167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).