1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol

C22H27N5OS — CID 58706701

IUPAC1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol
SMILESCc1ccnc(Nc2cccc(-c3cnc(CNCC4(O)CCCCC4)s3)n2)c1
InChIInChI=1S/C22H27N5OS/c1-16-8-11-24-20(12-16)27-19-7-5-6-17(26-19)18-13-25-21(29-18)14-23-15-22(28)9-3-2-4-10-22/h5-8,11-13,23,28H,2-4,9-10,14-15H2,1H3,(H,24,26,27)
InChIKeyUMCNNTVPCRXIJF-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.44
Rot. Bonds7

About 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol

1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol (PubChem CID 58706701) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol
PubChem CID58706701
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol
SMILESCc1ccnc(Nc2cccc(-c3cnc(CNCC4(O)CCCCC4)s3)n2)c1
InChIInChI=1S/C22H27N5OS/c1-16-8-11-24-20(12-16)27-19-7-5-6-17(26-19)18-13-25-21(29-18)14-23-15-22(28)9-3-2-4-10-22/h5-8,11-13,23,28H,2-4,9-10,14-15H2,1H3,(H,24,26,27)
InChIKeyUMCNNTVPCRXIJF-UHFFFAOYSA-N
XLogP4.44
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol?
The IUPAC name of 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol (CID 58706701) is 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol is Cc1ccnc(Nc2cccc(-c3cnc(CNCC4(O)CCCCC4)s3)n2)c1.
What is the InChIKey of 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol?
The InChIKey is UMCNNTVPCRXIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-16-8-11-24-20(12-16)27-19-7-5-6-17(26-19)18-13-25-21(29-18)14-23-15-22(28)9-3-2-4-10-22/h5-8,11-13,23,28H,2-4,9-10,14-15H2,1H3,(H,24,26,27).
What are the key properties of 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol?
1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol has a molecular weight of 409.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]methylamino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 58706701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).