ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate

C31H31N7O3S2 — CID 155593131

IUPACethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H31N7O3S2/c1-4-41-29(40)25-26(20-14-16-38(17-15-20)28(39)21-10-6-5-7-11-21)43-31(33-25)37(3)24-18-19(2)27(36-35-24)34-30-32-22-12-8-9-13-23(22)42-30/h5-13,18,20H,4,14-17H2,1-3H3,(H,32,34,36)
InChIKeySRLNRZMBFYCXBG-UHFFFAOYSA-N
MW613.77 g/mol
LogP6.56
Rot. Bonds8

About ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate (PubChem CID 155593131) has the molecular formula C31H31N7O3S2 and a molecular weight of 613.77 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
PubChem CID155593131
Molecular FormulaC31H31N7O3S2
Molecular Weight613.77 g/mol
Exact Mass613.19
IUPAC Nameethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C31H31N7O3S2/c1-4-41-29(40)25-26(20-14-16-38(17-15-20)28(39)21-10-6-5-7-11-21)43-31(33-25)37(3)24-18-19(2)27(36-35-24)34-30-32-22-12-8-9-13-23(22)42-30/h5-13,18,20H,4,14-17H2,1-3H3,(H,32,34,36)
InChIKeySRLNRZMBFYCXBG-UHFFFAOYSA-N
XLogP6.56
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylic acid
CID 155592873
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(3-cyclohexyloxypropyl)-1,3-thiazole-4-carboxylic acid
CID 155592355
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
CID 163384783
methyl 3-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]thiophene-2-carboxylate
CID 175729395
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-cyclopropyl-4-methylpyridazin-3-yl]amino]-1,3-thiazole-4-carboxylate
CID 155592639
ethyl 1-[4-[[6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 167520292
ethyl 2-[(3-chloroquinoxalin-2-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776103
2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[5-[2-(dimethylamino)ethyl-methylamino]-4-hydroxypentyl]amino]-1,3-thiazole-4-carboxylic acid
CID 155592375
ethyl 4-(1,3-benzothiazol-2-ylamino)-1H-imidazole-5-carboxylate
CID 4979582
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-bromophenyl)methanone
CID 8751869
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
methyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]amino]-1,3-thiazole-4-carboxylate
CID 155592468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate (CID 155593131) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1C1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is SRLNRZMBFYCXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3S2/c1-4-41-29(40)25-26(20-14-16-38(17-15-20)28(39)21-10-6-5-7-11-21)43-31(33-25)37(3)24-18-19(2)27(36-35-24)34-30-32-22-12-8-9-13-23(22)42-30/h5-13,18,20H,4,14-17H2,1-3H3,(H,32,34,36).
What are the key properties of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 613.77 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-(1-benzoylpiperidin-4-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).