4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one

C28H32IN5O2S — CID 89322728

IUPAC4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one
SMILESO=C1CCC(C(=O)N2CCC(CCc3ncc(-c4cccc(Nc5cc(CI)ccn5)n4)s3)CC2)CC1
InChIInChI=1S/C28H32IN5O2S/c29-17-20-10-13-30-26(16-20)33-25-3-1-2-23(32-25)24-18-31-27(37-24)9-4-19-11-14-34(15-12-19)28(36)21-5-7-22(35)8-6-21/h1-3,10,13,16,18-19,21H,4-9,11-12,14-15,17H2,(H,30,32,33)
InChIKeyFHNKPEBBKVPNNJ-UHFFFAOYSA-N
MW629.57 g/mol
LogP6.21
Rot. Bonds8

About 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one

4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one (PubChem CID 89322728) has the molecular formula C28H32IN5O2S and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one
PubChem CID89322728
Molecular FormulaC28H32IN5O2S
Molecular Weight629.57 g/mol
Exact Mass629.13
IUPAC Name4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one
SMILESO=C1CCC(C(=O)N2CCC(CCc3ncc(-c4cccc(Nc5cc(CI)ccn5)n4)s3)CC2)CC1
InChIInChI=1S/C28H32IN5O2S/c29-17-20-10-13-30-26(16-20)33-25-3-1-2-23(32-25)24-18-31-27(37-24)9-4-19-11-14-34(15-12-19)28(36)21-5-7-22(35)8-6-21/h1-3,10,13,16,18-19,21H,4-9,11-12,14-15,17H2,(H,30,32,33)
InChIKeyFHNKPEBBKVPNNJ-UHFFFAOYSA-N
XLogP6.21
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one?
The IUPAC name of 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one (CID 89322728) is 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one is O=C1CCC(C(=O)N2CCC(CCc3ncc(-c4cccc(Nc5cc(CI)ccn5)n4)s3)CC2)CC1.
What is the InChIKey of 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one?
The InChIKey is FHNKPEBBKVPNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32IN5O2S/c29-17-20-10-13-30-26(16-20)33-25-3-1-2-23(32-25)24-18-31-27(37-24)9-4-19-11-14-34(15-12-19)28(36)21-5-7-22(35)8-6-21/h1-3,10,13,16,18-19,21H,4-9,11-12,14-15,17H2,(H,30,32,33).
What are the key properties of 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one?
4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one has a molecular weight of 629.57 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-[6-[[4-(iodomethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]ethyl]piperidine-1-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 89322728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).