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

C29H27N7O2S2 — CID 162653194

IUPACN-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3cccc4ccccc34)n2)c1
InChIInChI=1S/C29H27N7O2S2/c30-22-10-5-9-21(19-22)26-27(36-17-18-39-29(36)35-26)24-13-16-32-28(34-24)31-14-3-4-15-33-40(37,38)25-12-6-8-20-7-1-2-11-23(20)25/h1-2,5-13,16-19,33H,3-4,14-15,30H2,(H,31,32,34)
InChIKeyRDNAHSWWUGPECY-UHFFFAOYSA-N
MW569.72 g/mol
LogP5.43
Rot. Bonds10

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

N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide (PubChem CID 162653194) has the molecular formula C29H27N7O2S2 and a molecular weight of 569.72 g/mol. Its IUPAC name is N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide
PubChem CID162653194
Molecular FormulaC29H27N7O2S2
Molecular Weight569.72 g/mol
Exact Mass569.17
IUPAC NameN-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3cccc4ccccc34)n2)c1
InChIInChI=1S/C29H27N7O2S2/c30-22-10-5-9-21(19-22)26-27(36-17-18-39-29(36)35-26)24-13-16-32-28(34-24)31-14-3-4-15-33-40(37,38)25-12-6-8-20-7-1-2-11-23(20)25/h1-2,5-13,16-19,33H,3-4,14-15,30H2,(H,31,32,34)
InChIKeyRDNAHSWWUGPECY-UHFFFAOYSA-N
XLogP5.43
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.72
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide?
The IUPAC name of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide (CID 162653194) is N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide?
The canonical SMILES for N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide is Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3cccc4ccccc34)n2)c1.
What is the InChIKey of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide?
The InChIKey is RDNAHSWWUGPECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S2/c30-22-10-5-9-21(19-22)26-27(36-17-18-39-29(36)35-26)24-13-16-32-28(34-24)31-14-3-4-15-33-40(37,38)25-12-6-8-20-7-1-2-11-23(20)25/h1-2,5-13,16-19,33H,3-4,14-15,30H2,(H,31,32,34).
What are the key properties of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide?
N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide has a molecular weight of 569.72 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 162653194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).