1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone

C26H29BrN4O2S — CID 142117604

IUPAC1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone
SMILESCc1c(NN)ccn(C(C(=O)N2CCC(O)(C3=CC=CC(Br)C=C3)CC2)c2ccccc2)c1=S
InChIInChI=1S/C26H29BrN4O2S/c1-18-22(29-28)12-15-31(25(18)34)23(19-6-3-2-4-7-19)24(32)30-16-13-26(33,14-17-30)20-8-5-9-21(27)11-10-20/h2-12,15,21,23,29,33H,13-14,16-17,28H2,1H3
InChIKeyMJPPWMSKQPYWBP-UHFFFAOYSA-N
MW541.52 g/mol
LogP4.57
Rot. Bonds5

About 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone

1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone (PubChem CID 142117604) has the molecular formula C26H29BrN4O2S and a molecular weight of 541.52 g/mol. Its IUPAC name is 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone.

Molecular Properties

Compound Name1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone
PubChem CID142117604
Molecular FormulaC26H29BrN4O2S
Molecular Weight541.52 g/mol
Exact Mass540.12
IUPAC Name1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone
SMILESCc1c(NN)ccn(C(C(=O)N2CCC(O)(C3=CC=CC(Br)C=C3)CC2)c2ccccc2)c1=S
InChIInChI=1S/C26H29BrN4O2S/c1-18-22(29-28)12-15-31(25(18)34)23(19-6-3-2-4-7-19)24(32)30-16-13-26(33,14-17-30)20-8-5-9-21(27)11-10-20/h2-12,15,21,23,29,33H,13-14,16-17,28H2,1H3
InChIKeyMJPPWMSKQPYWBP-UHFFFAOYSA-N
XLogP4.57
TPSA83.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.52
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone?
The IUPAC name of 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone (CID 142117604) is 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone.
What is the SMILES notation for 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone?
The canonical SMILES for 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone is Cc1c(NN)ccn(C(C(=O)N2CCC(O)(C3=CC=CC(Br)C=C3)CC2)c2ccccc2)c1=S.
What is the InChIKey of 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone?
The InChIKey is MJPPWMSKQPYWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O2S/c1-18-22(29-28)12-15-31(25(18)34)23(19-6-3-2-4-7-19)24(32)30-16-13-26(33,14-17-30)20-8-5-9-21(27)11-10-20/h2-12,15,21,23,29,33H,13-14,16-17,28H2,1H3.
What are the key properties of 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone?
1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone has a molecular weight of 541.52 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromocyclohepta-1,3,6-trien-1-yl)-4-hydroxypiperidin-1-yl]-2-(4-hydrazinyl-3-methyl-2-sulfanylidene-1-pyridinyl)-2-phenylethanone is sourced from PubChem (CID 142117604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).