1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone

C23H25N5O3S2 — CID 20635235

IUPAC1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(C)cc(C)n4)s3)ccc2O)CC1
InChIInChI=1S/C23H25N5O3S2/c1-14-10-15(2)25-20(11-14)26-23-24-13-21(33-23)32-17-4-5-19(30)18(12-17)22(31)28-8-6-27(7-9-28)16(3)29/h4-5,10-13,30H,6-9H2,1-3H3,(H,24,25,26)
InChIKeyLSRMBMYSYMLMEU-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.06
Rot. Bonds5

About 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone

1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone (PubChem CID 20635235) has the molecular formula C23H25N5O3S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone
PubChem CID20635235
Molecular FormulaC23H25N5O3S2
Molecular Weight483.62 g/mol
Exact Mass483.14
IUPAC Name1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(C)cc(C)n4)s3)ccc2O)CC1
InChIInChI=1S/C23H25N5O3S2/c1-14-10-15(2)25-20(11-14)26-23-24-13-21(33-23)32-17-4-5-19(30)18(12-17)22(31)28-8-6-27(7-9-28)16(3)29/h4-5,10-13,30H,6-9H2,1-3H3,(H,24,25,26)
InChIKeyLSRMBMYSYMLMEU-UHFFFAOYSA-N
XLogP4.06
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone (CID 20635235) is 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(Nc4cc(C)cc(C)n4)s3)ccc2O)CC1.
What is the InChIKey of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
The InChIKey is LSRMBMYSYMLMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S2/c1-14-10-15(2)25-20(11-14)26-23-24-13-21(33-23)32-17-4-5-19(30)18(12-17)22(31)28-8-6-27(7-9-28)16(3)29/h4-5,10-13,30H,6-9H2,1-3H3,(H,24,25,26).
What are the key properties of 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone?
1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone has a molecular weight of 483.62 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[2-[(4,6-dimethyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20635235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).