2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

C35H38FN7O3S2 — CID 167647160

IUPAC2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC#Cc1ccc(OCCCc2sc(N(CCCCCN)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C35H38FN7O3S2/c1-3-4-6-12-24-16-17-27(25(36)22-24)46-20-11-15-29-31(33(44)45)39-35(48-29)43(19-10-5-9-18-37)30-21-23(2)32(42-41-30)40-34-38-26-13-7-8-14-28(26)47-34/h7-8,13-14,16-17,21-22H,3-5,9-11,15,18-20,37H2,1-2H3,(H,44,45)(H,38,40,42)
InChIKeyQAVFKEMKEDMPFH-UHFFFAOYSA-N
MW687.87 g/mol
LogP7.86
Rot. Bonds16

About 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid

2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167647160) has the molecular formula C35H38FN7O3S2 and a molecular weight of 687.87 g/mol. Its IUPAC name is 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167647160
Molecular FormulaC35H38FN7O3S2
Molecular Weight687.87 g/mol
Exact Mass687.25
IUPAC Name2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC#Cc1ccc(OCCCc2sc(N(CCCCCN)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1
InChIInChI=1S/C35H38FN7O3S2/c1-3-4-6-12-24-16-17-27(25(36)22-24)46-20-11-15-29-31(33(44)45)39-35(48-29)43(19-10-5-9-18-37)30-21-23(2)32(42-41-30)40-34-38-26-13-7-8-14-28(26)47-34/h7-8,13-14,16-17,21-22H,3-5,9-11,15,18-20,37H2,1-2H3,(H,44,45)(H,38,40,42)
InChIKeyQAVFKEMKEDMPFH-UHFFFAOYSA-N
XLogP7.86
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.87
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid (CID 167647160) is 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is CCCC#Cc1ccc(OCCCc2sc(N(CCCCCN)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)O)c(F)c1.
What is the InChIKey of 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QAVFKEMKEDMPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O3S2/c1-3-4-6-12-24-16-17-27(25(36)22-24)46-20-11-15-29-31(33(44)45)39-35(48-29)43(19-10-5-9-18-37)30-21-23(2)32(42-41-30)40-34-38-26-13-7-8-14-28(26)47-34/h7-8,13-14,16-17,21-22H,3-5,9-11,15,18-20,37H2,1-2H3,(H,44,45)(H,38,40,42).
What are the key properties of 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid?
2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 687.87 g/mol, XLogP of 7.86, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-aminopentyl-[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]amino]-5-[3-(2-fluoro-4-pent-1-ynylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167647160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).