6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine

C22H23N5S — CID 163669304

IUPAC6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine
SMILESc1cc2c(cn1)ncn2Cc1ccc2nc(N[C@H]3CC34CCCCC4)sc2c1
InChIInChI=1S/C22H23N5S/c1-2-7-22(8-3-1)11-20(22)26-21-25-16-5-4-15(10-19(16)28-21)13-27-14-24-17-12-23-9-6-18(17)27/h4-6,9-10,12,14,20H,1-3,7-8,11,13H2,(H,25,26)/t20-/m0/s1
InChIKeyJBCXHNDAINXNPM-FQEVSTJZSA-N
MW389.53 g/mol
LogP5.22
Rot. Bonds4

About 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine

6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 163669304) has the molecular formula C22H23N5S and a molecular weight of 389.53 g/mol. Its IUPAC name is 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine
PubChem CID163669304
Molecular FormulaC22H23N5S
Molecular Weight389.53 g/mol
Exact Mass389.17
IUPAC Name6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine
SMILESc1cc2c(cn1)ncn2Cc1ccc2nc(N[C@H]3CC34CCCCC4)sc2c1
InChIInChI=1S/C22H23N5S/c1-2-7-22(8-3-1)11-20(22)26-21-25-16-5-4-15(10-19(16)28-21)13-27-14-24-17-12-23-9-6-18(17)27/h4-6,9-10,12,14,20H,1-3,7-8,11,13H2,(H,25,26)/t20-/m0/s1
InChIKeyJBCXHNDAINXNPM-FQEVSTJZSA-N
XLogP5.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[6-(benzimidazol-1-ylmethyl)-1,3-benzothiazol-2-yl]amino]cyclohexyl]methanol
CID 123678159
3-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 126761236
N-cyclohexyl-6-[[5-(oxetan-3-yloxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
CID 126761060
(E)-3-[1-[[2-(cyclohexylamino)-1,3-benzothiazol-6-yl]methyl]benzimidazol-5-yl]prop-2-enoic acid
CID 126761159
N-cyclohexyl-6-[(6-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 123235378
6-[(5-bromo-7-fluorobenzimidazol-1-yl)methyl]-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 126761285
2-[[6-[(5,6-difluorobenzimidazol-1-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 89499106
trans-(1R,2R)-2-[[6-[[5-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 86681118
1-[[2-[(2-hydroxycyclohexyl)amino]-1,3-benzothiazol-6-yl]methyl]benzimidazole-5-carbonitrile
CID 78107821
2-[[6-[[5-(bromomethoxy)benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 172729704
cis-(1S,2R)-2-[[6-[(6-bromoimidazo[4,5-b]pyridin-3-yl)methyl]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
CID 71549722
6-(imidazo[4,5-b]pyridin-3-ylmethyl)-N-(2-methylcyclohexyl)-1,3-benzothiazol-2-amine
CID 123216323

Frequently Asked Questions

What is the IUPAC name of 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine (CID 163669304) is 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine is c1cc2c(cn1)ncn2Cc1ccc2nc(N[C@H]3CC34CCCCC4)sc2c1.
What is the InChIKey of 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is JBCXHNDAINXNPM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N5S/c1-2-7-22(8-3-1)11-20(22)26-21-25-16-5-4-15(10-19(16)28-21)13-27-14-24-17-12-23-9-6-18(17)27/h4-6,9-10,12,14,20H,1-3,7-8,11,13H2,(H,25,26)/t20-/m0/s1.
What are the key properties of 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine?
6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 389.53 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(imidazo[4,5-c]pyridin-1-ylmethyl)-N-[(2S)-spiro[2.5]octan-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 163669304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).