4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

C22H27N5O2S — CID 129128693

IUPAC4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(c2cnc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)C[C@H](C)N1CS
InChIInChI=1S/C22H27N5O2S/c1-15-11-26(12-16(2)27(15)14-30)20-9-19-7-8-25(21(19)23-10-20)13-17-3-5-18(6-4-17)22(28)24-29/h3-10,15-16,29-30H,11-14H2,1-2H3,(H,24,28)/t15-,16+
InChIKeyBSHIEDDJFCEIGQ-IYBDPMFKSA-N
MW425.56 g/mol
LogP2.99
Rot. Bonds5

About 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 129128693) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID129128693
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESC[C@@H]1CN(c2cnc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)C[C@H](C)N1CS
InChIInChI=1S/C22H27N5O2S/c1-15-11-26(12-16(2)27(15)14-30)20-9-19-7-8-25(21(19)23-10-20)13-17-3-5-18(6-4-17)22(28)24-29/h3-10,15-16,29-30H,11-14H2,1-2H3,(H,24,28)/t15-,16+
InChIKeyBSHIEDDJFCEIGQ-IYBDPMFKSA-N
XLogP2.99
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[5-(2,6-dimethylmorpholin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148289
2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone
CID 158152890
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 122584777
4-[[5-(1-ethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122600515
N-hydroxy-4-[[5-(4-methoxyphenyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584647
N-hydroxy-4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)benzamide
CID 118437647
N-hydroxy-4-[[5-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584619
N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 123702178
4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123908746
4-[(4-ethyl-3,5-dimethylpiperazin-1-yl)methyl]-N-hydroxybenzamide
CID 135269533
N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584731
methyl 4-[[5-[2-(2-hydroxy-2-methylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148444

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (CID 129128693) is 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is C[C@@H]1CN(c2cnc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)C[C@H](C)N1CS.
What is the InChIKey of 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is BSHIEDDJFCEIGQ-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15-11-26(12-16(2)27(15)14-30)20-9-19-7-8-25(21(19)23-10-20)13-17-3-5-18(6-4-17)22(28)24-29/h3-10,15-16,29-30H,11-14H2,1-2H3,(H,24,28)/t15-,16+.
What are the key properties of 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 425.56 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 129128693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).